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PUBCHEM-ZINC06412409

 MMsINC code: MMs03715595
Type: Ionized
Formula: C14H25O3-
SMILES:   OCCC(CC\C=C(/CC(CC)C(=O)[O-])\C)C
InChI:   InChI=1/C14H26O3/c1-4-13(14(16)17)10-12(3)7-5-6-11(2)8-9-15/h7,11,13,15H,4-6,8-10H2,1-3H3,(H,16,17)/p-1/b12-7+/t11-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.4952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.351 g/mol  logS: -3.21759  SlogP: 1.8976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0953539  Sterimol/B1: 2.15934  Sterimol/B2: 3.06048  Sterimol/B3: 5.24632
  Sterimol/B4: 6.10023  Sterimol/L: 14.9566 
 
 Surface and Volume Properties
  Accessible surface: 529.503  Positive charged surface: 360.923  Negative charged surface: 168.581  Volume: 267.25
  Hydrophobic surface: 358.982  Hydrophilic surface: 170.521
 
 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:


MMs03715594
PUBCHEM-ZINC06412409