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ASINEX-ZINC00225902

 MMsINC code: MMs00094287
Type: Ionized
Formula: C9H13O3-
SMILES:   O=C1CCCCC1CCC(=O)[O-]
InChI:   InChI=1/C9H14O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h7H,1-6H2,(H,11,12)/p-1/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.2 g/mol  logS: -0.96787  SlogP: 0.2758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104985  Sterimol/B1: 2.58004  Sterimol/B2: 2.70915  Sterimol/B3: 3.25163
  Sterimol/B4: 4.84858  Sterimol/L: 12.0224 
 
 Surface and Volume Properties
  Accessible surface: 361.332  Positive charged surface: 233.245  Negative charged surface: 128.087  Volume: 166.125
  Hydrophobic surface: 233.103  Hydrophilic surface: 128.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00094286
ASINEX-ZINC00225902