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NCID-ZINC01600351

 MMsINC code: MMs02253529
Type: Ionized
Formula: C14H17O3-
SMILES:   O=C1CCC=2C(=C1)CCCC=2CCCC(=O)[O-]
InChI:   InChI=1/C14H18O3/c15-12-7-8-13-10(4-2-6-14(16)17)3-1-5-11(13)9-12/h9H,1-8H2,(H,16,17)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.0508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.287 g/mol  logS: -2.46513  SlogP: 1.6764  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.110851  Sterimol/B1: 2.55382  Sterimol/B2: 3.1169  Sterimol/B3: 3.78214
  Sterimol/B4: 7.53877  Sterimol/L: 12.9964 
 
 Surface and Volume Properties
  Accessible surface: 452.177  Positive charged surface: 280.524  Negative charged surface: 171.653  Volume: 233.625
  Hydrophobic surface: 305.701  Hydrophilic surface: 146.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02253528
NCID-ZINC01600351