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NCID-ZINC01695450

 MMsINC code: MMs02326431
Type: Neutral
Formula: C11H16O2
SMILES:   O(C(CC)C)c1ccc(cc1)CO
InChI:   InChI=1/C11H16O2/c1-3-9(2)13-11-6-4-10(8-12)5-7-11/h4-7,9,12H,3,8H2,1-2H3/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.3369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.247 g/mol  logS: -2.06247  SlogP: 2.6226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0999751  Sterimol/B1: 2.14966  Sterimol/B2: 2.48776  Sterimol/B3: 4.23365
  Sterimol/B4: 5.4611  Sterimol/L: 12.7535 
 
 Surface and Volume Properties
  Accessible surface: 414.114  Positive charged surface: 283.788  Negative charged surface: 130.326  Volume: 194.25
  Hydrophobic surface: 304.803  Hydrophilic surface: 109.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.