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NCID-ZINC02048035

 MMsINC code: MMs02379949
Type: Neutral
Formula: C19H23NO4
SMILES:   O(C)c1cc2c(c3c(cc2)C(N(CC3)C(OCC)=O)CCO)cc1
InChI:   InChI=1/C19H23NO4/c1-3-24-19(22)20-10-8-16-15-7-5-14(23-2)12-13(15)4-6-17(16)18(20)9-11-21/h4-7,12,18,21H,3,8-11H2,1-2H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.396 g/mol  logS: -3.94041  SlogP: 3.38197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634257  Sterimol/B1: 2.2359  Sterimol/B2: 3.12154  Sterimol/B3: 3.8088
  Sterimol/B4: 8.77195  Sterimol/L: 17.1805 
 
 Surface and Volume Properties
  Accessible surface: 579.77  Positive charged surface: 418.3  Negative charged surface: 152.898  Volume: 322.875
  Hydrophobic surface: 469.157  Hydrophilic surface: 110.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.