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IBS-ZINC02094393

 MMsINC code: MMs01783121
Type: Ionized
Formula: C25H27O5-
SMILES:   O1c2c(ccc(OCc3c(C)c(C)c(C)c(C)c3C)c2C)C(C)=C(CC(=O)[O-])C1=O
InChI:   InChI=1/C25H28O5/c1-12-13(2)15(4)21(16(5)14(12)3)11-29-22-9-8-19-17(6)20(10-23(26)27)25(28)30-24(19)18(22)7/h8-9H,10-11H2,1-7H3,(H,26,27)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.486 g/mol  logS: -7.59755  SlogP: 4.21502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063831  Sterimol/B1: 3.88334  Sterimol/B2: 3.97756  Sterimol/B3: 4.3336
  Sterimol/B4: 5.95795  Sterimol/L: 19.374 
 
 Surface and Volume Properties
  Accessible surface: 679.296  Positive charged surface: 402.269  Negative charged surface: 277.027  Volume: 405.625
  Hydrophobic surface: 544.475  Hydrophilic surface: 134.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01783120
IBS-ZINC02094393