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AURORAFEINCHEMIE-ZINC03847513

 MMsINC code: MMs00456957
Type: Neutral
Formula: C14H18N2O3
SMILES:   OC(=O)C1NC(C2Nc3c(C2C1)cccc3)(CO)C
InChI:   InChI=1/C14H18N2O3/c1-14(7-17)12-9(6-11(16-14)13(18)19)8-4-2-3-5-10(8)15-12/h2-5,9,11-12,15-17H,6-7H2,1H3,(H,18,19)/t9-,11-,12+,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.309 g/mol  logS: -1.47783  SlogP: 0.7618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236953  Sterimol/B1: 2.3794  Sterimol/B2: 3.14241  Sterimol/B3: 5.29647
  Sterimol/B4: 7.22008  Sterimol/L: 11.4967 
 
 Surface and Volume Properties
  Accessible surface: 451.523  Positive charged surface: 305.626  Negative charged surface: 145.897  Volume: 243.25
  Hydrophobic surface: 268.351  Hydrophilic surface: 183.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00456958
AURORAFEINCHEMIE-ZINC03847513