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PUBCHEM-ZINC01532256

 MMsINC code: MMs02813543
Type: Ionized
Formula: C10H17O3-
SMILES:   OCC(C(C)=C)CCC(C(=O)[O-])C
InChI:   InChI=1/C10H18O3/c1-7(2)9(6-11)5-4-8(3)10(12)13/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)/p-1/t8-,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.4982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.243 g/mol  logS: -1.02808  SlogP: 0.3372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240456  Sterimol/B1: 2.0999  Sterimol/B2: 4.4079  Sterimol/B3: 4.47542
  Sterimol/B4: 4.85202  Sterimol/L: 11.385 
 
 Surface and Volume Properties
  Accessible surface: 405.738  Positive charged surface: 246.824  Negative charged surface: 158.915  Volume: 198
  Hydrophobic surface: 230.634  Hydrophilic surface: 175.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02813542
PUBCHEM-ZINC01532256