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MICROSOURCE-ZINC00057473

 MMsINC code: MMs02187723
Type: Neutral
Formula: C16H22N2O3
SMILES:   Oc1c2NC(=O)C=Cc2c(cc1)C(O)C(NC(C)C)CC
InChI:   InChI=1/C16H22N2O3/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20)/t12-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.363 g/mol  logS: -2.5746  SlogP: 2.263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163478  Sterimol/B1: 2.16353  Sterimol/B2: 2.45248  Sterimol/B3: 5.8527
  Sterimol/B4: 7.75133  Sterimol/L: 13.407 
 
 Surface and Volume Properties
  Accessible surface: 508.175  Positive charged surface: 318.195  Negative charged surface: 189.98  Volume: 286.5
  Hydrophobic surface: 297.666  Hydrophilic surface: 210.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02187724
MICROSOURCE-ZINC00057473