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AURORAFEINCHEMIE-ZINC00269424

 MMsINC code: MMs00446367
Type: Neutral
Formula: C19H19NO3
SMILES:   O=C1CC(Cc2nc(C)c(C(O)=O)c(c12)-c1ccccc1)(C)C
InChI:   InChI=1/C19H19NO3/c1-11-15(18(22)23)16(12-7-5-4-6-8-12)17-13(20-11)9-19(2,3)10-14(17)21/h4-8H,9-10H2,1-3H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.365 g/mol  logS: -4.59174  SlogP: 3.91029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126023  Sterimol/B1: 2.12691  Sterimol/B2: 3.42571  Sterimol/B3: 3.4785
  Sterimol/B4: 9.32155  Sterimol/L: 12.7412 
 
 Surface and Volume Properties
  Accessible surface: 526.795  Positive charged surface: 331  Negative charged surface: 194.109  Volume: 298.75
  Hydrophobic surface: 393.794  Hydrophilic surface: 133.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00446368
AURORAFEINCHEMIE-ZINC00269424