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PUBCHEM-ZINC03215500

 MMsINC code: MMs03008209
Type: Neutral
Formula: C30H30ClN3O4
SMILES:   Clc1ccc(cc1)C(=O)n1c2c(cc(OC)cc2)c(CC(=O)N2CCN(CC2)c2ccccc2O
C)c1C
InChI:   InChI=1/C30H30ClN3O4/c1-20-24(19-29(35)33-16-14-32(15-17-33)27-6-4-5-7-28(27)38-3)25-18-23(37-2)12-13-26(25)34(20)30(36)21-8-10-22(31)11-9-21/h4-13,18H,14-17,19H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=227.229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 532.04 g/mol  logS: -6.84464  SlogP: 5.20009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047391  Sterimol/B1: 3.74119  Sterimol/B2: 4.62014  Sterimol/B3: 4.92482
  Sterimol/B4: 10.3167  Sterimol/L: 20.4548 
 
 Surface and Volume Properties
  Accessible surface: 854.83  Positive charged surface: 540.563  Negative charged surface: 311.508  Volume: 501.125
  Hydrophobic surface: 778.375  Hydrophilic surface: 76.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.