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PUBCHEM-ZINC05839693

 MMsINC code: MMs03410041
Type: Neutral
Formula: C10H20O2
SMILES:   O(C)C1CC(CCC1O)CCC
InChI:   InChI=1/C10H20O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h8-11H,3-7H2,1-2H3/t8-,9-,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.9706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.268 g/mol  logS: -2.03222  SlogP: 1.9625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763915  Sterimol/B1: 3.01833  Sterimol/B2: 3.02612  Sterimol/B3: 3.10717
  Sterimol/B4: 4.76137  Sterimol/L: 13.0119 
 
 Surface and Volume Properties
  Accessible surface: 398.88  Positive charged surface: 335.912  Negative charged surface: 62.9676  Volume: 190.375
  Hydrophobic surface: 328.794  Hydrophilic surface: 70.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.