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PUBCHEM-ZINC06495012

 MMsINC code: MMs03767658
Type: Ionized
Formula: C15H21O4-
SMILES:   O1C2C(C=C3C(C2)(CCCC3C)C)C(O)(C[O-])C1=O
InChI:   InChI=1/C15H21O4/c1-9-4-3-5-14(2)7-12-11(6-10(9)14)15(18,8-16)13(17)19-12/h6,9,11-12,18H,3-5,7-8H2,1-2H3/q-1/t9-,11-,12+,14+,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.329 g/mol  logS: -3.11328  SlogP: 1.846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167939  Sterimol/B1: 2.07751  Sterimol/B2: 3.4371  Sterimol/B3: 4.19909
  Sterimol/B4: 7.16327  Sterimol/L: 13.0399 
 
 Surface and Volume Properties
  Accessible surface: 449.662  Positive charged surface: 289.306  Negative charged surface: 160.357  Volume: 256.625
  Hydrophobic surface: 286.668  Hydrophilic surface: 162.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 1  Basic groups: 0
  Chiral centers: 5
 
 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:


MMs03767657
PUBCHEM-ZINC06495012