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IFLAB-ZINC02694588

 MMsINC code: MMs01994693
Type: Neutral
Formula: C15H25NO2
SMILES:   O(C(CC)c1ccccc1)CC(O)CNC(C)C
InChI:   InChI=1/C15H25NO2/c1-4-15(13-8-6-5-7-9-13)18-11-14(17)10-16-12(2)3/h5-9,12,14-17H,4,10-11H2,1-3H3/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.37 g/mol  logS: -2.24888  SlogP: 2.6087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655286  Sterimol/B1: 2.44937  Sterimol/B2: 3.38775  Sterimol/B3: 3.77638
  Sterimol/B4: 7.24238  Sterimol/L: 16.1227 
 
 Surface and Volume Properties
  Accessible surface: 545.644  Positive charged surface: 374.974  Negative charged surface: 170.67  Volume: 276
  Hydrophobic surface: 436.178  Hydrophilic surface: 109.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01994694
IFLAB-ZINC02694588