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NCID-ZINC01767973

 MMsINC code: MMs02370372
Type: Ionized
Formula: C9H13O4-
SMILES:   O(C(=O)C1CC(CCC1)C(=O)[O-])C
InChI:   InChI=1/C9H14O4/c1-13-9(12)7-4-2-3-6(5-7)8(10)11/h6-7H,2-5H2,1H3,(H,10,11)/p-1/t6-,7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.3986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.199 g/mol  logS: -1.03733  SlogP: -0.2843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19253  Sterimol/B1: 2.81764  Sterimol/B2: 3.37999  Sterimol/B3: 3.9981
  Sterimol/B4: 4.65252  Sterimol/L: 11.6855 
 
 Surface and Volume Properties
  Accessible surface: 372.151  Positive charged surface: 261.463  Negative charged surface: 110.688  Volume: 172.375
  Hydrophobic surface: 259.088  Hydrophilic surface: 113.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs02370371
NCID-ZINC01767973