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ENAMINE-ZINC00293246

 MMsINC code: MMs01228161
Type: Neutral
Formula: C15H23NO2
SMILES:   O(Cc1ccccc1)CC(O)CN1CCCCC1
InChI:   InChI=1/C15H23NO2/c17-15(11-16-9-5-2-6-10-16)13-18-12-14-7-3-1-4-8-14/h1,3-4,7-8,15,17H,2,5-6,9-13H2/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.354 g/mol  logS: -1.95058  SlogP: 2.3164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594535  Sterimol/B1: 2.9008  Sterimol/B2: 3.26565  Sterimol/B3: 4.21092
  Sterimol/B4: 4.59486  Sterimol/L: 16.6646 
 
 Surface and Volume Properties
  Accessible surface: 535.351  Positive charged surface: 394.739  Negative charged surface: 140.612  Volume: 266.25
  Hydrophobic surface: 480.978  Hydrophilic surface: 54.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01228162
ENAMINE-ZINC00293246