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NCID-ZINC05023237

 MMsINC code: MMs02429188
Type: Neutral
Formula: C30H32N2O7
SMILES:   O(Cc1ccccc1)C(=O)C(NC(=O)C(NC(OCc1ccccc1)=O)C)CCC(OCc1ccccc1
)=O
InChI:   InChI=1/C30H32N2O7/c1-22(31-30(36)39-21-25-15-9-4-10-16-25)28(34)32-26(29(35)38-20-24-13-7-3-8-14-24)17-18-27(33)37-19-23-11-5-2-6-12-23/h2-16,22,26H,17-21H2,1H3,(H,31,36)(H,32,34)/t22-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 532.593 g/mol  logS: -6.54344  SlogP: 4.8523  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0514547  Sterimol/B1: 2.73638  Sterimol/B2: 5.49803  Sterimol/B3: 7.0088
  Sterimol/B4: 11.8719  Sterimol/L: 21.7357 
 
 Surface and Volume Properties
  Accessible surface: 957.328  Positive charged surface: 571.127  Negative charged surface: 386.201  Volume: 516.625
  Hydrophobic surface: 769.576  Hydrophilic surface: 187.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.