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CHEMBLOCK-ZINC00035162

 MMsINC code: MMs00487232
Type: Neutral
Formula: C13H19NO2
SMILES:   O(C)c1ccc(cc1O)CNC1CCCC1
InChI:   InChI=1/C13H19NO2/c1-16-13-7-6-10(8-12(13)15)9-14-11-4-2-3-5-11/h6-8,11,14-15H,2-5,9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.1378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.3 g/mol  logS: -1.76973  SlogP: 2.6994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057089  Sterimol/B1: 2.26311  Sterimol/B2: 2.75919  Sterimol/B3: 3.80087
  Sterimol/B4: 5.50098  Sterimol/L: 15.3048 
 
 Surface and Volume Properties
  Accessible surface: 476.486  Positive charged surface: 363.588  Negative charged surface: 112.898  Volume: 232.375
  Hydrophobic surface: 402.217  Hydrophilic surface: 74.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00487233
CHEMBLOCK-ZINC00035162