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IBS-ZINC04090060

 MMsINC code: MMs01880308
Type: Neutral
Formula: C17H18N2O4
SMILES:   O1C(=O)C(C2NCCc3c2[nH]c2c3cccc2)=C(OC1(C)C)O
InChI:   InChI=1/C17H18N2O4/c1-17(2)22-15(20)12(16(21)23-17)14-13-10(7-8-18-14)9-5-3-4-6-11(9)19-13/h3-6,14,18-20H,7-8H2,1-2H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.7554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.341 g/mol  logS: -3.28577  SlogP: 2.52927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105914  Sterimol/B1: 2.75245  Sterimol/B2: 3.04179  Sterimol/B3: 5.3582
  Sterimol/B4: 7.41043  Sterimol/L: 14.818 
 
 Surface and Volume Properties
  Accessible surface: 525.741  Positive charged surface: 343.658  Negative charged surface: 177.262  Volume: 291.125
  Hydrophobic surface: 368.422  Hydrophilic surface: 157.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01880309
IBS-ZINC04090060