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NCID-ZINC01769353

 MMsINC code: MMs02370809
Type: Neutral
Formula: C8H18O3
SMILES:   OC(CCC(O)C)CCCO
InChI:   InChI=1/C8H18O3/c1-7(10)4-5-8(11)3-2-6-9/h7-11H,2-6H2,1H3/t7-,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.6805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.229 g/mol  logS: -0.11721  SlogP: 0.2808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544706  Sterimol/B1: 2.7447  Sterimol/B2: 3.04777  Sterimol/B3: 3.1248
  Sterimol/B4: 3.91282  Sterimol/L: 14.409 
 
 Surface and Volume Properties
  Accessible surface: 401.712  Positive charged surface: 317.078  Negative charged surface: 84.6335  Volume: 175.625
  Hydrophobic surface: 246.187  Hydrophilic surface: 155.525
 
 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: no related molecules available.