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PUBCHEM-ZINC06495042

 MMsINC code: MMs03767691
Type: Ionized
Formula: C8H13O3-
SMILES:   OC1CCC(CC1C(=O)[O-])C
InChI:   InChI=1/C8H14O3/c1-5-2-3-7(9)6(4-5)8(10)11/h5-7,9H,2-4H2,1H3,(H,10,11)/p-1/t5-,6+,7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.54452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.189 g/mol  logS: -1.18536  SlogP: -0.4666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.289319  Sterimol/B1: 2.50396  Sterimol/B2: 3.09359  Sterimol/B3: 3.64012
  Sterimol/B4: 5.19039  Sterimol/L: 9.63719 
 
 Surface and Volume Properties
  Accessible surface: 324.144  Positive charged surface: 211.015  Negative charged surface: 113.129  Volume: 152.125
  Hydrophobic surface: 203.88  Hydrophilic surface: 120.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs03767690
PUBCHEM-ZINC06495042