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NCID-ZINC01709066

 MMsINC code: MMs02336734
Type: Ionized
Formula: C9H11O3-
SMILES:   O=C1CC(=CCCCC1)C(=O)[O-]
InChI:   InChI=1/C9H12O3/c10-8-5-3-1-2-4-7(6-8)9(11)12/h4H,1-3,5-6H2,(H,11,12)/p-1/b7-4-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.9303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.184 g/mol  logS: -1.51863  SlogP: 0.1959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.383983  Sterimol/B1: 3.52504  Sterimol/B2: 3.71241  Sterimol/B3: 3.94843
  Sterimol/B4: 5.2965  Sterimol/L: 8.7627 
 
 Surface and Volume Properties
  Accessible surface: 334.384  Positive charged surface: 194.824  Negative charged surface: 139.56  Volume: 160.375
  Hydrophobic surface: 203.036  Hydrophilic surface: 131.348
 
 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:


MMs02336733
NCID-ZINC01709066