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PUBCHEM-ZINC05487853

 MMsINC code: MMs03283680
Type: Neutral
Formula: C17H17NO3
SMILES:   O1C2C(OC1c1cccnc1)c1c(cc(OC)cc1)CC2
InChI:   InChI=1/C17H17NO3/c1-19-13-5-6-14-11(9-13)4-7-15-16(14)21-17(20-15)12-3-2-8-18-10-12/h2-3,5-6,8-10,15-17H,4,7H2,1H3/t15-,16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.327 g/mol  logS: -2.61907  SlogP: 3.38267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816278  Sterimol/B1: 2.49875  Sterimol/B2: 2.99761  Sterimol/B3: 4.05903
  Sterimol/B4: 7.28318  Sterimol/L: 15.5456 
 
 Surface and Volume Properties
  Accessible surface: 516.163  Positive charged surface: 375.743  Negative charged surface: 140.42  Volume: 271.25
  Hydrophobic surface: 473.21  Hydrophilic surface: 42.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.