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NCID-ZINC01728549

 MMsINC code: MMs02351877
Type: Neutral
Formula: C19H21NO3
SMILES:   O(C)c1cc2CCN(C3Cc4c(-c(c23)c1O)cc(OC)cc4)C
InChI:   InChI=1/C19H21NO3/c1-20-7-6-12-9-16(23-3)19(21)18-14-10-13(22-2)5-4-11(14)8-15(20)17(12)18/h4-5,9-10,15,21H,6-8H2,1-3H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.381 g/mol  logS: -3.78926  SlogP: 3.25694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391562  Sterimol/B1: 2.06569  Sterimol/B2: 2.99321  Sterimol/B3: 3.26845
  Sterimol/B4: 10.6454  Sterimol/L: 13.8955 
 
 Surface and Volume Properties
  Accessible surface: 538.206  Positive charged surface: 430.587  Negative charged surface: 98.8212  Volume: 303.75
  Hydrophobic surface: 483.092  Hydrophilic surface: 55.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02351878
NCID-ZINC01728549