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PUBCHEM-ZINC06096531

 MMsINC code: MMs03542633
Type: Neutral
Formula: C11H17NO
SMILES:   OCCCC(N)Cc1ccccc1
InChI:   InChI=1/C11H17NO/c12-11(7-4-8-13)9-10-5-2-1-3-6-10/h1-3,5-6,11,13H,4,7-9,12H2/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.4603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.263 g/mol  logS: -1.31227  SlogP: 1.32887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071535  Sterimol/B1: 2.24898  Sterimol/B2: 3.59928  Sterimol/B3: 3.62379
  Sterimol/B4: 3.87639  Sterimol/L: 14.4646 
 
 Surface and Volume Properties
  Accessible surface: 421.169  Positive charged surface: 293.824  Negative charged surface: 127.344  Volume: 197.875
  Hydrophobic surface: 326.989  Hydrophilic surface: 94.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03542634
PUBCHEM-ZINC06096531