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NCID-ZINC05029925

 MMsINC code: MMs02430368
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)=21.7307 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: 0.26963  Sterimol/B1: 2.79498  Sterimol/B2: 2.84911  Sterimol/B3: 4.09547
  Sterimol/B4: 4.97123  Sterimol/L: 9.49954 
 
 Surface and Volume Properties
  Accessible surface: 341.76  Positive charged surface: 207.018  Negative charged surface: 134.742  Volume: 160.375
  Hydrophobic surface: 204.329  Hydrophilic surface: 137.431
 
 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:


MMs02430367
NCID-ZINC05029925