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PUBCHEM-ZINC02008995

 MMsINC code: MMs02847987
Type: Neutral
Formula: C16H17NO2
SMILES:   O(C)c1ccc(cc1)C1NCCc2c1ccc(O)c2
InChI:   InChI=1/C16H17NO2/c1-19-14-5-2-11(3-6-14)16-15-7-4-13(18)10-12(15)8-9-17-16/h2-7,10,16-18H,8-9H2,1H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.317 g/mol  logS: -2.76558  SlogP: 2.73137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15547  Sterimol/B1: 2.14872  Sterimol/B2: 4.60519  Sterimol/B3: 5.38995
  Sterimol/B4: 5.48066  Sterimol/L: 13.6618 
 
 Surface and Volume Properties
  Accessible surface: 486.164  Positive charged surface: 336.456  Negative charged surface: 149.708  Volume: 253.625
  Hydrophobic surface: 406.151  Hydrophilic surface: 80.013
 
 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


MMs02847988
PUBCHEM-ZINC02008995