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NCID-ZINC01558987

 MMsINC code: MMs02221859
Type: Neutral
Formula: C16H24N2O4
SMILES:   OC(C(N)Cc1ccccc1)C(=O)NC(CC(C)C)C(O)=O
InChI:   InChI=1/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.378 g/mol  logS: -2.63656  SlogP: 0.53277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132593  Sterimol/B1: 2.88517  Sterimol/B2: 4.01389  Sterimol/B3: 4.83661
  Sterimol/B4: 6.32663  Sterimol/L: 15.5983 
 
 Surface and Volume Properties
  Accessible surface: 569.909  Positive charged surface: 361.044  Negative charged surface: 208.865  Volume: 305.125
  Hydrophobic surface: 356.03  Hydrophilic surface: 213.879
 
 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.