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PUBCHEM-ZINC04578635

 MMsINC code: MMs03137239
Type: Neutral
Formula: C15H22N2O4
SMILES:   Oc1ccc(cc1)CC(NC(=O)C(N)C(C)C)C(OC)=O
InChI:   InChI=1/C15H22N2O4/c1-9(2)13(16)14(19)17-12(15(20)21-3)8-10-4-6-11(18)7-5-10/h4-7,9,12-13,18H,8,16H2,1-3H3,(H,17,19)/t12-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.351 g/mol  logS: -2.06081  SlogP: 0.57577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109216  Sterimol/B1: 2.50809  Sterimol/B2: 2.66751  Sterimol/B3: 4.42659
  Sterimol/B4: 9.62297  Sterimol/L: 13.4856 
 
 Surface and Volume Properties
  Accessible surface: 546.258  Positive charged surface: 378.762  Negative charged surface: 167.496  Volume: 290.875
  Hydrophobic surface: 366.454  Hydrophilic surface: 179.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03137240
PUBCHEM-ZINC04578635