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PUBCHEM-ZINC01997245

 MMsINC code: MMs02839972
Type: Neutral
Formula: C16H24N2O3
SMILES:   O(C(=O)c1ccc(NC(=O)C(NCCCC)C)cc1)CC
InChI:   InChI=1/C16H24N2O3/c1-4-6-11-17-12(3)15(19)18-14-9-7-13(8-10-14)16(20)21-5-2/h7-10,12,17H,4-6,11H2,1-3H3,(H,18,19)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.9631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.379 g/mol  logS: -3.43426  SlogP: 2.58  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153619  Sterimol/B1: 2.43123  Sterimol/B2: 2.79343  Sterimol/B3: 3.16609
  Sterimol/B4: 7.20113  Sterimol/L: 20.0467 
 
 Surface and Volume Properties
  Accessible surface: 605.558  Positive charged surface: 421.592  Negative charged surface: 183.966  Volume: 303.75
  Hydrophobic surface: 453.715  Hydrophilic surface: 151.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02839973
PUBCHEM-ZINC01997245