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PUBCHEM-ZINC05839629

 MMsINC code: MMs03410004
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)=34.4824 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: 0.0984841  Sterimol/B1: 2.96089  Sterimol/B2: 3.19182  Sterimol/B3: 3.26117
  Sterimol/B4: 4.84949  Sterimol/L: 13.0774 
 
 Surface and Volume Properties
  Accessible surface: 399.651  Positive charged surface: 331.775  Negative charged surface: 67.876  Volume: 192.125
  Hydrophobic surface: 328.559  Hydrophilic surface: 71.092
 
 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.