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IBS-ZINC05047288

 MMsINC code: MMs01917517
Type: Neutral
Formula: C17H17NO3
SMILES:   O1c2c(cc(CN(C)C)c(O)c2C)-c2c(cccc2)C1=O
InChI:   InChI=1/C17H17NO3/c1-10-15(19)11(9-18(2)3)8-14-12-6-4-5-7-13(12)17(20)21-16(10)14/h4-8,19H,9H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.327 g/mol  logS: -4.36153  SlogP: 3.22822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709428  Sterimol/B1: 1.969  Sterimol/B2: 3.062  Sterimol/B3: 3.68864
  Sterimol/B4: 8.6474  Sterimol/L: 14.0486 
 
 Surface and Volume Properties
  Accessible surface: 509.378  Positive charged surface: 346.792  Negative charged surface: 152.678  Volume: 275
  Hydrophobic surface: 412.833  Hydrophilic surface: 96.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01917518
IBS-ZINC05047288