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CHEMDIV-ZINC04756596

 MMsINC code: MMs00946858
Type: Neutral
Formula: C29H31ClN2O7
SMILES:   Clc1cc(NC(=O)C2CCC(=O)N(C2c2cc(OC)c(OC)cc2)c2ccc(OC)cc2)c(OC
)cc1OC
InChI:   InChI=1/C29H31ClN2O7/c1-35-19-9-7-18(8-10-19)32-27(33)13-11-20(28(32)17-6-12-23(36-2)26(14-17)39-5)29(34)31-22-15-21(30)24(37-3)16-25(22)38-4/h6-10,12,14-16,20,28H,11,13H2,1-5H3,(H,31,34)/t20-,28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=263.539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 555.027 g/mol  logS: -6.22051  SlogP: 5.6015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210989  Sterimol/B1: 3.88141  Sterimol/B2: 5.3291  Sterimol/B3: 6.8205
  Sterimol/B4: 8.27653  Sterimol/L: 17.4195 
 
 Surface and Volume Properties
  Accessible surface: 775.143  Positive charged surface: 562.071  Negative charged surface: 213.072  Volume: 499.375
  Hydrophobic surface: 697.367  Hydrophilic surface: 77.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.