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NCID-ZINC05700228

 MMsINC code: MMs02486652
Type: Neutral
Formula: C7H14O3
SMILES:   O1C(C)C(O)CC1(OC)C
InChI:   InChI=1/C7H14O3/c1-5-6(8)4-7(2,9-3)10-5/h5-6,8H,4H2,1-3H3/t5-,6+,7+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.7106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.186 g/mol  logS: -0.73427  SlogP: 0.5187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235584  Sterimol/B1: 2.54559  Sterimol/B2: 2.67322  Sterimol/B3: 3.83619
  Sterimol/B4: 5.16402  Sterimol/L: 9.50568 
 
 Surface and Volume Properties
  Accessible surface: 337.716  Positive charged surface: 260.045  Negative charged surface: 77.6707  Volume: 149.125
  Hydrophobic surface: 242.054  Hydrophilic surface: 95.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.