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NCID-ZINC01696829

 MMsINC code: MMs02327530
Type: Neutral
Formula: C7H14O3
SMILES:   O1C(CCCC1OC)CO
InChI:   InChI=1/C7H14O3/c1-9-7-4-2-3-6(5-8)10-7/h6-8H,2-5H2,1H3/t6-,7+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.6308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.186 g/mol  logS: -0.30816  SlogP: 0.5203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133462  Sterimol/B1: 2.8681  Sterimol/B2: 2.90863  Sterimol/B3: 3.39286
  Sterimol/B4: 5.85801  Sterimol/L: 9.9934 
 
 Surface and Volume Properties
  Accessible surface: 343.9  Positive charged surface: 291.985  Negative charged surface: 51.9153  Volume: 149
  Hydrophobic surface: 279.851  Hydrophilic surface: 64.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.