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OAKWOOD-ZINC04255590

 MMsINC code: MMs02550294
Type: Neutral
Formula: C17H21NO3
SMILES:   O(C)c1cc(cc(OC)c1O)CNC(C)c1ccccc1
InChI:   InChI=1/C17H21NO3/c1-12(14-7-5-4-6-8-14)18-11-13-9-15(20-2)17(19)16(10-13)21-3/h4-10,12,18-19H,11H2,1-3H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.0656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.359 g/mol  logS: -2.9593  SlogP: 3.6221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120716  Sterimol/B1: 2.47085  Sterimol/B2: 3.0944  Sterimol/B3: 5.70389
  Sterimol/B4: 8.55676  Sterimol/L: 14.9002 
 
 Surface and Volume Properties
  Accessible surface: 573.608  Positive charged surface: 414.794  Negative charged surface: 158.814  Volume: 293.375
  Hydrophobic surface: 476.937  Hydrophilic surface: 96.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02550295
OAKWOOD-ZINC04255590