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IBS-ZINC01605753

 MMsINC code: MMs01771529
Type: Neutral
Formula: C16H24N2O3
SMILES:   O(C(=O)C(NC(=O)C(N)CC(C)C)Cc1ccccc1)C
InChI:   InChI=1/C16H24N2O3/c1-11(2)9-13(17)15(19)18-14(16(20)21-3)10-12-7-5-4-6-8-12/h4-8,11,13-14H,9-10,17H2,1-3H3,(H,18,19)/t13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.379 g/mol  logS: -3.25143  SlogP: 1.26027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11726  Sterimol/B1: 2.03585  Sterimol/B2: 3.75467  Sterimol/B3: 4.99514
  Sterimol/B4: 7.77238  Sterimol/L: 14.8922 
 
 Surface and Volume Properties
  Accessible surface: 550.845  Positive charged surface: 375.561  Negative charged surface: 175.284  Volume: 301.5
  Hydrophobic surface: 402.877  Hydrophilic surface: 147.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01771530
IBS-ZINC01605753