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NCID-ZINC01689860

 MMsINC code: MMs02322265
Type: Ionized
Formula: C9H11O4-
SMILES:   O1C2C(CCCC2)C(C(=O)[O-])C1=O
InChI:   InChI=1/C9H12O4/c10-8(11)7-5-3-1-2-4-6(5)13-9(7)12/h5-7H,1-4H2,(H,10,11)/p-1/t5-,6+,7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.78644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.183 g/mol  logS: -1.50602  SlogP: -0.5319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232676  Sterimol/B1: 2.77364  Sterimol/B2: 3.06286  Sterimol/B3: 4.22887
  Sterimol/B4: 4.89608  Sterimol/L: 10.7381 
 
 Surface and Volume Properties
  Accessible surface: 347.284  Positive charged surface: 208.414  Negative charged surface: 138.87  Volume: 162.5
  Hydrophobic surface: 205.658  Hydrophilic surface: 141.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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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MMs02322264
NCID-ZINC01689860