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PUBCHEM-ZINC06070764

 MMsINC code: MMs03523608
Type: Neutral
Formula: C17H23NO2
SMILES:   O(CC(O)CNC(C)C)c1c2c(cccc2)c(cc1)C
InChI:   InChI=1/C17H23NO2/c1-12(2)18-10-14(19)11-20-17-9-8-13(3)15-6-4-5-7-16(15)17/h4-9,12,14,18-19H,10-11H2,1-3H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.376 g/mol  logS: -4.00588  SlogP: 2.88592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323393  Sterimol/B1: 2.53809  Sterimol/B2: 3.38683  Sterimol/B3: 3.46642
  Sterimol/B4: 7.44756  Sterimol/L: 16.8953 
 
 Surface and Volume Properties
  Accessible surface: 562.189  Positive charged surface: 364.288  Negative charged surface: 187.279  Volume: 290.625
  Hydrophobic surface: 462.62  Hydrophilic surface: 99.569
 
 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


MMs03523609
PUBCHEM-ZINC06070764