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PUBCHEM-ZINC02009365

 MMsINC code: MMs02848235
Type: Ionized
Formula: C16H27N2O3+
SMILES:   O(CC(O)C[NH2+]C(C)C)c1ccc(cc1)CCNC(=O)C
InChI:   InChI=1/C16H26N2O3/c1-12(2)18-10-15(20)11-21-16-6-4-14(5-7-16)8-9-17-13(3)19/h4-7,12,15,18,20H,8-11H2,1-3H3,(H,17,19)/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.7522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.403 g/mol  logS: -1.84465  SlogP: 0.07667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373545  Sterimol/B1: 2.68756  Sterimol/B2: 2.72247  Sterimol/B3: 4.67709
  Sterimol/B4: 5.88486  Sterimol/L: 20.1229 
 
 Surface and Volume Properties
  Accessible surface: 619.485  Positive charged surface: 447.824  Negative charged surface: 171.66  Volume: 311.5
  Hydrophobic surface: 468.605  Hydrophilic surface: 150.88
 
 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:


MMs02848234
PUBCHEM-ZINC02009365