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NCID-ZINC05045624

 MMsINC code: MMs02431215
Type: Neutral
Formula: C12H26O2
SMILES:   OC(C(CCCC)CC)CC(O)CC
InChI:   InChI=1/C12H26O2/c1-4-7-8-10(5-2)12(14)9-11(13)6-3/h10-14H,4-9H2,1-3H3/t10-,11-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.8019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.338 g/mol  logS: -2.70784  SlogP: 2.7247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0790622  Sterimol/B1: 2.39861  Sterimol/B2: 2.57289  Sterimol/B3: 3.84757
  Sterimol/B4: 7.63514  Sterimol/L: 14.1294 
 
 Surface and Volume Properties
  Accessible surface: 476.258  Positive charged surface: 358.909  Negative charged surface: 117.349  Volume: 236.125
  Hydrophobic surface: 343.618  Hydrophilic surface: 132.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.