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NCID-ZINC01693564

 MMsINC code: MMs02325057
Type: Neutral
Formula: C9H18O3
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)/t7-,8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.4852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.24 g/mol  logS: -2.17547  SlogP: 1.6483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117056  Sterimol/B1: 2.3964  Sterimol/B2: 3.36262  Sterimol/B3: 4.242
  Sterimol/B4: 4.33325  Sterimol/L: 12.4196 
 
 Surface and Volume Properties
  Accessible surface: 387.809  Positive charged surface: 273.727  Negative charged surface: 114.082  Volume: 183.875
  Hydrophobic surface: 223.147  Hydrophilic surface: 164.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02325058
NCID-ZINC01693564