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PUBCHEM-ZINC05760477

 MMsINC code: MMs03373891
Type: Neutral
Formula: C16H23NO2
SMILES:   O(CC(O)CNC(C)C)c1c2C=CCCc2ccc1
InChI:   InChI=1/C16H23NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h4-5,7-9,12,14,17-18H,3,6,10-11H2,1-2H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.365 g/mol  logS: -2.82615  SlogP: 2.38367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362351  Sterimol/B1: 2.65983  Sterimol/B2: 3.85704  Sterimol/B3: 4.05205
  Sterimol/B4: 6.01375  Sterimol/L: 16.8514 
 
 Surface and Volume Properties
  Accessible surface: 547.787  Positive charged surface: 388.281  Negative charged surface: 159.507  Volume: 278.75
  Hydrophobic surface: 435.62  Hydrophilic surface: 112.167
 
 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


MMs03373892
PUBCHEM-ZINC05760477