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NCID-ZINC01708996

 MMsINC code: MMs02336683
Type: Neutral
Formula: C18H17NO2
SMILES:   OC(=O)CC(c1c2c([nH]c1C)cccc2)c1ccccc1
InChI:   InChI=1/C18H17NO2/c1-12-18(14-9-5-6-10-16(14)19-12)15(11-17(20)21)13-7-3-2-4-8-13/h2-10,15,19H,11H2,1H3,(H,20,21)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.339 g/mol  logS: -3.54342  SlogP: 4.08292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.26533  Sterimol/B1: 2.54972  Sterimol/B2: 2.56057  Sterimol/B3: 6.34281
  Sterimol/B4: 7.54911  Sterimol/L: 13.3231 
 
 Surface and Volume Properties
  Accessible surface: 493.831  Positive charged surface: 290.174  Negative charged surface: 202.627  Volume: 276.625
  Hydrophobic surface: 389.027  Hydrophilic surface: 104.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs02336684
NCID-ZINC01708996