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PUBCHEM-ZINC02684799

 MMsINC code: MMs02909767
Type: Ionized
Formula: C15H24NO4+
SMILES:   O(CC(O)C[NH2+]C(CC)CO)c1ccc(cc1)C(=O)C
InChI:   InChI=1/C15H23NO4/c1-3-13(9-17)16-8-14(19)10-20-15-6-4-12(5-7-15)11(2)18/h4-7,13-14,16-17,19H,3,8-10H2,1-2H3/p+1/t13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.36 g/mol  logS: -1.61398  SlogP: -0.0368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587419  Sterimol/B1: 2.2473  Sterimol/B2: 2.4816  Sterimol/B3: 5.12873
  Sterimol/B4: 5.83238  Sterimol/L: 18.115 
 
 Surface and Volume Properties
  Accessible surface: 566.284  Positive charged surface: 407.085  Negative charged surface: 159.199  Volume: 290.5
  Hydrophobic surface: 415.849  Hydrophilic surface: 150.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02909766
PUBCHEM-ZINC02684799