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NCID-ZINC01692090

 MMsINC code: MMs02323894
Type: Neutral
Formula: C8H14O3
SMILES:   OC1(CCCCC1)CC(O)=O
InChI:   InChI=1/C8H14O3/c9-7(10)6-8(11)4-2-1-3-5-8/h11H,1-6H2,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.1713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.197 g/mol  logS: -0.7369  SlogP: 1.1563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169237  Sterimol/B1: 2.73755  Sterimol/B2: 3.4628  Sterimol/B3: 3.71024
  Sterimol/B4: 4.2503  Sterimol/L: 10.8722 
 
 Surface and Volume Properties
  Accessible surface: 331.595  Positive charged surface: 240.74  Negative charged surface: 90.8547  Volume: 154.25
  Hydrophobic surface: 222.146  Hydrophilic surface: 109.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02323895
NCID-ZINC01692090