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VITASM-ZINC04695078

 MMsINC code: MMs03957586
Type: Neutral
Formula: C15H19NO2
SMILES:   O(C)c1ccc2c(cccc2)c1CNCC(O)C
InChI:   InChI=1/C15H19NO2/c1-11(17)9-16-10-14-13-6-4-3-5-12(13)7-8-15(14)18-2/h3-8,11,16-17H,9-10H2,1-2H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.322 g/mol  logS: -3.17831  SlogP: 2.5852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764206  Sterimol/B1: 3.31998  Sterimol/B2: 3.33123  Sterimol/B3: 4.89013
  Sterimol/B4: 6.92952  Sterimol/L: 13.6767 
 
 Surface and Volume Properties
  Accessible surface: 497.506  Positive charged surface: 347.127  Negative charged surface: 140.305  Volume: 255.25
  Hydrophobic surface: 415.819  Hydrophilic surface: 81.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03957587
VITASM-ZINC04695078