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PUBCHEM-ZINC01842716

 MMsINC code: MMs02822284
Type: Ionized
Formula: C16H27N2O4+
SMILES:   O(CC(O)C[NH2+]C(C)C)c1ccc(cc1)CCNC(OC)=O
InChI:   InChI=1/C16H26N2O4/c1-12(2)18-10-14(19)11-22-15-6-4-13(5-7-15)8-9-17-16(20)21-3/h4-7,12,14,18-19H,8-11H2,1-3H3,(H,17,20)/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.9583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.402 g/mol  logS: -1.91411  SlogP: 0.29657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020697  Sterimol/B1: 2.29991  Sterimol/B2: 2.31033  Sterimol/B3: 4.32604
  Sterimol/B4: 6.11228  Sterimol/L: 22.4226 
 
 Surface and Volume Properties
  Accessible surface: 635.396  Positive charged surface: 489.343  Negative charged surface: 146.053  Volume: 323
  Hydrophobic surface: 473.053  Hydrophilic surface: 162.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02822283
PUBCHEM-ZINC01842716