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NCID-ZINC01651449

 MMsINC code: MMs02290856
Type: Neutral
Formula: C18H17NO2
SMILES:   O(C)c1cc-2c(CCc3c-2[nH]c2c3cc(OC)cc2)cc1
InChI:   InChI=1/C18H17NO2/c1-20-12-5-3-11-4-7-14-16-10-13(21-2)6-8-17(16)19-18(14)15(11)9-12/h3,5-6,8-10,19H,4,7H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.339 g/mol  logS: -4.70307  SlogP: 3.95064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0131408  Sterimol/B1: 2.84766  Sterimol/B2: 3.00989  Sterimol/B3: 4.21184
  Sterimol/B4: 5.05364  Sterimol/L: 17.378 
 
 Surface and Volume Properties
  Accessible surface: 517.022  Positive charged surface: 364.052  Negative charged surface: 146.312  Volume: 274.875
  Hydrophobic surface: 471.475  Hydrophilic surface: 45.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.