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PUBCHEM-ZINC05714221

 MMsINC code: MMs03356180
Type: Neutral
Formula: C14H21N3O4
SMILES:   Oc1ccc(cc1)CC(N)C(=O)NNC(OC(C)(C)C)=O
InChI:   InChI=1/C14H21N3O4/c1-14(2,3)21-13(20)17-16-12(19)11(15)8-9-4-6-10(18)7-5-9/h4-7,11,18H,8,15H2,1-3H3,(H,16,19)(H,17,20)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.339 g/mol  logS: -2.26483  SlogP: 0.81787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426391  Sterimol/B1: 2.23811  Sterimol/B2: 4.11183  Sterimol/B3: 4.923
  Sterimol/B4: 5.56617  Sterimol/L: 16.3769 
 
 Surface and Volume Properties
  Accessible surface: 557.646  Positive charged surface: 352.968  Negative charged surface: 204.678  Volume: 282.375
  Hydrophobic surface: 312.767  Hydrophilic surface: 244.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03356181
PUBCHEM-ZINC05714221