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ENAMINE-ZINC02616356

 MMsINC code: MMs01252645
Type: Neutral
Formula: C17H15NO3
SMILES:   o1nc(C)c(COC(=O)c2cc3c(cc2)cccc3)c1C
InChI:   InChI=1/C17H15NO3/c1-11-16(12(2)21-18-11)10-20-17(19)15-8-7-13-5-3-4-6-14(13)9-15/h3-9H,10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.311 g/mol  logS: -4.68552  SlogP: 4.06804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108238  Sterimol/B1: 2.13119  Sterimol/B2: 4.07225  Sterimol/B3: 4.14422
  Sterimol/B4: 7.1409  Sterimol/L: 15.6674 
 
 Surface and Volume Properties
  Accessible surface: 526.28  Positive charged surface: 278.959  Negative charged surface: 237.313  Volume: 272.25
  Hydrophobic surface: 461.159  Hydrophilic surface: 65.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.