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NCID-ZINC01693564

 MMsINC code: MMs02325058
Type: Ionized
Formula: C9H17O3-
SMILES:   OC(C(CCCC)CC)C(=O)[O-]
InChI:   InChI=1/C9H18O3/c1-3-5-6-7(4-2)8(10)9(11)12/h7-8,10H,3-6H2,1-2H3,(H,11,12)/p-1/t7-,8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.232 g/mol  logS: -2.43592  SlogP: 0.3136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10953  Sterimol/B1: 2.55775  Sterimol/B2: 3.20918  Sterimol/B3: 3.96801
  Sterimol/B4: 4.77105  Sterimol/L: 12.4155 
 
 Surface and Volume Properties
  Accessible surface: 389.089  Positive charged surface: 259.316  Negative charged surface: 129.773  Volume: 182
  Hydrophobic surface: 238.901  Hydrophilic surface: 150.188
 
 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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MMs02325057
NCID-ZINC01693564