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PUBCHEM-ZINC05134410

 MMsINC code: MMs03209371
Type: Ionized
Formula: C8H11O3-
SMILES:   O=C1CCCC1CCC(=O)[O-]
InChI:   InChI=1/C8H12O3/c9-7-3-1-2-6(7)4-5-8(10)11/h6H,1-5H2,(H,10,11)/p-1/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.9487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.173 g/mol  logS: -0.45265  SlogP: -0.1143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113916  Sterimol/B1: 2.75002  Sterimol/B2: 3.11848  Sterimol/B3: 3.24595
  Sterimol/B4: 4.39278  Sterimol/L: 11.3726 
 
 Surface and Volume Properties
  Accessible surface: 344.617  Positive charged surface: 213.198  Negative charged surface: 131.419  Volume: 149.125
  Hydrophobic surface: 211.729  Hydrophilic surface: 132.888
 
 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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MMs03209370
PUBCHEM-ZINC05134410