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ENAMINE-ZINC03346387

 MMsINC code: MMs01386585
Type: Neutral
Formula: C19H19NO3
SMILES:   O1c2c(OCC1C(=O)NC1CCCc3c1cccc3)cccc2
InChI:   InChI=1/C19H19NO3/c21-19(18-12-22-16-10-3-4-11-17(16)23-18)20-15-9-5-7-13-6-1-2-8-14(13)15/h1-4,6,8,10-11,15,18H,5,7,9,12H2,(H,20,21)/t15-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.365 g/mol  logS: -4.47581  SlogP: 3.11567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347786  Sterimol/B1: 2.25705  Sterimol/B2: 2.41879  Sterimol/B3: 3.80631
  Sterimol/B4: 7.27765  Sterimol/L: 16.557 
 
 Surface and Volume Properties
  Accessible surface: 551.747  Positive charged surface: 348.008  Negative charged surface: 203.739  Volume: 299.625
  Hydrophobic surface: 504.339  Hydrophilic surface: 47.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.