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NCID-ZINC05734256

 MMsINC code: MMs02492437
Type: Ionized
Formula: C14H18O4-2
SMILES:   O=C([O-])C1CC(=C2C(CC(CC2)C)C1C(=O)[O-])C
InChI:   InChI=1/C14H20O4/c1-7-3-4-9-8(2)6-11(13(15)16)12(14(17)18)10(9)5-7/h7,10-12H,3-6H2,1-2H3,(H,15,16)(H,17,18)/p-2/t7-,10+,11-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.4732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.294 g/mol  logS: -2.65422  SlogP: -0.125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177859  Sterimol/B1: 2.32886  Sterimol/B2: 3.97575  Sterimol/B3: 4.96282
  Sterimol/B4: 5.81988  Sterimol/L: 12.298 
 
 Surface and Volume Properties
  Accessible surface: 434.526  Positive charged surface: 262.964  Negative charged surface: 171.562  Volume: 242.125
  Hydrophobic surface: 274.581  Hydrophilic surface: 159.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs02492436
NCID-ZINC05734256