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PUBCHEM-ZINC05514912

 MMsINC code: MMs03294294
Type: Neutral
Formula: C9H18O3
SMILES:   O1C(OCC1CO)(CCCC)C
InChI:   InChI=1/C9H18O3/c1-3-4-5-9(2)11-7-8(6-10)12-9/h8,10H,3-7H2,1-2H3/t8-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.9119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.24 g/mol  logS: -1.76471  SlogP: 1.3005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107413  Sterimol/B1: 2.87939  Sterimol/B2: 3.43343  Sterimol/B3: 3.621
  Sterimol/B4: 4.39454  Sterimol/L: 13.4431 
 
 Surface and Volume Properties
  Accessible surface: 403.885  Positive charged surface: 315.834  Negative charged surface: 88.0517  Volume: 183.75
  Hydrophobic surface: 295.389  Hydrophilic surface: 108.496
 
 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.