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NCID-ZINC01872942

 MMsINC code: MMs02376891
Type: Ionized
Formula: C14H20O4-2
SMILES:   O=C([O-])C1(CC2C(C1)CC(CC2C)(C)C)C(=O)[O-]
InChI:   InChI=1/C14H22O4/c1-8-4-13(2,3)5-9-6-14(11(15)16,12(17)18)7-10(8)9/h8-10H,4-7H2,1-3H3,(H,15,16)(H,17,18)/p-2/t8-,9+,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.31 g/mol  logS: -4.82148  SlogP: -0.0451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.25843  Sterimol/B1: 1.97406  Sterimol/B2: 3.54834  Sterimol/B3: 3.97817
  Sterimol/B4: 6.89614  Sterimol/L: 12.2994 
 
 Surface and Volume Properties
  Accessible surface: 433.873  Positive charged surface: 257.454  Negative charged surface: 176.419  Volume: 245.5
  Hydrophobic surface: 248.399  Hydrophilic surface: 185.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs02376890
NCID-ZINC01872942