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PUBCHEM-ZINC02035714

 MMsINC code: MMs02861146
Type: Ionized
Formula: C15H24NO4+
SMILES:   O(CC(O)C[NH2+]C(C)C)c1ccc(cc1OC)C(=O)C
InChI:   InChI=1/C15H23NO4/c1-10(2)16-8-13(18)9-20-14-6-5-12(11(3)17)7-15(14)19-4/h5-7,10,13,16,18H,8-9H2,1-4H3/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.36 g/mol  logS: -1.99234  SlogP: 0.6093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267141  Sterimol/B1: 2.34419  Sterimol/B2: 3.01234  Sterimol/B3: 3.9547
  Sterimol/B4: 7.2426  Sterimol/L: 17.861 
 
 Surface and Volume Properties
  Accessible surface: 577.746  Positive charged surface: 428.918  Negative charged surface: 148.828  Volume: 291
  Hydrophobic surface: 438.071  Hydrophilic surface: 139.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs02861145
PUBCHEM-ZINC02035714