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CHEMBRIDGE-ZINC00705523

 MMsINC code: MMs00641216
Type: Tautomer
Formula: C30H34O5
SMILES:   O(Cc1ccccc1)c1ccccc1C(C1C(=O)CC(CC1=O)(C)C)C=1C(=O)CC(CC=1O)
(C)C
InChI:   InChI=1/C30H34O5/c1-29(2)14-21(31)27(22(32)15-29)26(28-23(33)16-30(3,4)17-24(28)34)20-12-8-9-13-25(20)35-18-19-10-6-5-7-11-19/h5-13,26-27,33H,14-18H2,1-4H3/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.87 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.597 g/mol  logS: -6.34255  SlogP: 6.3912  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.389731  Sterimol/B1: 3.93148  Sterimol/B2: 4.03074  Sterimol/B3: 7.78066
  Sterimol/B4: 8.57938  Sterimol/L: 15.2756 
 
 Surface and Volume Properties
  Accessible surface: 719.464  Positive charged surface: 456.16  Negative charged surface: 263.304  Volume: 466.75
  Hydrophobic surface: 606.657  Hydrophilic surface: 112.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00641215
CHEMBRIDGE-ZINC00705523