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IBS-ZINC00540265

 MMsINC code: MMs01750677
Type: Neutral
Formula: C15H22N2O3
SMILES:   OC(=O)C(NC(=O)Nc1cc(ccc1)CC)C(CC)C
InChI:   InChI=1/C15H22N2O3/c1-4-10(3)13(14(18)19)17-15(20)16-12-8-6-7-11(5-2)9-12/h6-10,13H,4-5H2,1-3H3,(H,18,19)(H2,16,17,20)/t10-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.9146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.352 g/mol  logS: -3.65914  SlogP: 2.86977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075182  Sterimol/B1: 2.23559  Sterimol/B2: 3.74267  Sterimol/B3: 4.97092
  Sterimol/B4: 6.55622  Sterimol/L: 14.6192 
 
 Surface and Volume Properties
  Accessible surface: 544.555  Positive charged surface: 349.198  Negative charged surface: 195.356  Volume: 280.375
  Hydrophobic surface: 358.647  Hydrophilic surface: 185.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01750678
IBS-ZINC00540265