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BACHEM-ZINC02556667

 MMsINC code: MMs00483743
Type: Neutral
Formula: C15H22N2O4
SMILES:   Oc1ccc(cc1)CC(N)C(=O)NC(C(CC)C)C(O)=O
InChI:   InChI=1/C15H22N2O4/c1-3-9(2)13(15(20)21)17-14(19)12(16)8-10-4-6-11(18)7-5-10/h4-7,9,12-13,18H,3,8,16H2,1-2H3,(H,17,19)(H,20,21)/t9-,12-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.351 g/mol  logS: -2.1637  SlogP: 0.87747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597647  Sterimol/B1: 2.74171  Sterimol/B2: 3.35508  Sterimol/B3: 4.77641
  Sterimol/B4: 5.21969  Sterimol/L: 17.2488 
 
 Surface and Volume Properties
  Accessible surface: 539.814  Positive charged surface: 347.769  Negative charged surface: 192.044  Volume: 285.375
  Hydrophobic surface: 302.951  Hydrophilic surface: 236.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.