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PUBCHEM-ZINC05844579

 MMsINC code: MMs03412801
Type: Neutral
Formula: C11H16O2
SMILES:   O(CC)c1ccc(cc1O)CCC
InChI:   InChI=1/C11H16O2/c1-3-5-9-6-7-11(13-4-2)10(12)8-9/h6-8,12H,3-5H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.9969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.247 g/mol  logS: -2.90488  SlogP: 2.74337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426972  Sterimol/B1: 2.43313  Sterimol/B2: 2.98766  Sterimol/B3: 3.27874
  Sterimol/B4: 4.97316  Sterimol/L: 14.0656 
 
 Surface and Volume Properties
  Accessible surface: 426.206  Positive charged surface: 302.799  Negative charged surface: 123.407  Volume: 195.375
  Hydrophobic surface: 324.303  Hydrophilic surface: 101.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.