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CHEMBRIDGE-ZINC00611594

 MMsINC code: MMs00633478
Type: Neutral
Formula: C15H21NO3
SMILES:   OC(=O)C(NC(=O)c1ccc(cc1)CC)CC(C)C
InChI:   InChI=1/C15H21NO3/c1-4-11-5-7-12(8-6-11)14(17)16-13(15(18)19)9-10(2)3/h5-8,10,13H,4,9H2,1-3H3,(H,16,17)(H,18,19)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.7458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.337 g/mol  logS: -4.07541  SlogP: 2.47807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871965  Sterimol/B1: 3.37157  Sterimol/B2: 3.49914  Sterimol/B3: 3.63564
  Sterimol/B4: 6.43422  Sterimol/L: 14.7686 
 
 Surface and Volume Properties
  Accessible surface: 527.815  Positive charged surface: 328.51  Negative charged surface: 199.305  Volume: 270.375
  Hydrophobic surface: 350.025  Hydrophilic surface: 177.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00633479
CHEMBRIDGE-ZINC00611594