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PUBCHEM-ZINC05781335

 MMsINC code: MMs03383465
Type: Neutral
Formula: C9H18O3
SMILES:   O1C(COC1C(CC)CC)CO
InChI:   InChI=1/C9H18O3/c1-3-7(4-2)9-11-6-8(5-10)12-9/h7-10H,3-6H2,1-2H3/t8-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.7014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.24 g/mol  logS: -1.46404  SlogP: 1.1564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14026  Sterimol/B1: 2.0884  Sterimol/B2: 2.7688  Sterimol/B3: 3.91252
  Sterimol/B4: 6.70273  Sterimol/L: 11.0424 
 
 Surface and Volume Properties
  Accessible surface: 396.294  Positive charged surface: 308.277  Negative charged surface: 88.0165  Volume: 184.375
  Hydrophobic surface: 282.088  Hydrophilic surface: 114.206
 
 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.