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AURORAFEINCHEMIE-ZINC06666304

 MMsINC code: MMs00478669
Type: Neutral
Formula: C16H24N2O3
SMILES:   O(CC(O)CNC(C)C)c1cc2c(NC(=O)CC2C)cc1
InChI:   InChI=1/C16H24N2O3/c1-10(2)17-8-12(19)9-21-13-4-5-15-14(7-13)11(3)6-16(20)18-15/h4-5,7,10-12,17,19H,6,8-9H2,1-3H3,(H,18,20)/t11-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.379 g/mol  logS: -2.43718  SlogP: 1.87  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357479  Sterimol/B1: 2.14489  Sterimol/B2: 2.20314  Sterimol/B3: 4.38731
  Sterimol/B4: 5.97763  Sterimol/L: 18.4402 
 
 Surface and Volume Properties
  Accessible surface: 574.107  Positive charged surface: 396.425  Negative charged surface: 177.682  Volume: 296.25
  Hydrophobic surface: 381.659  Hydrophilic surface: 192.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00478670
AURORAFEINCHEMIE-ZINC06666304