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PUBCHEM-ZINC02009481

 MMsINC code: MMs02848335
Type: Neutral
Formula: C13H21N3O3
SMILES:   Oc1ccc(cc1NC(=O)N)C(O)CNC(C)(C)C
InChI:   InChI=1/C13H21N3O3/c1-13(2,3)15-7-11(18)8-4-5-10(17)9(6-8)16-12(14)19/h4-6,11,15,17-18H,7H2,1-3H3,(H3,14,16,19)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.2189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.329 g/mol  logS: -1.69182  SlogP: 1.3998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816411  Sterimol/B1: 2.22749  Sterimol/B2: 3.0481  Sterimol/B3: 4.99003
  Sterimol/B4: 6.658  Sterimol/L: 14.4847 
 
 Surface and Volume Properties
  Accessible surface: 519.355  Positive charged surface: 351.464  Negative charged surface: 167.891  Volume: 262.375
  Hydrophobic surface: 246.09  Hydrophilic surface: 273.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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


MMs02848336
PUBCHEM-ZINC02009481