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PUBCHEM-ZINC06482440

 MMsINC code: MMs03758790
Type: Ionized
Formula: C17H22NO4+
SMILES:   O(C(=O)c1ccccc1)C1CC2[NH+](C(CC2)C1C(OC)=O)C
InChI:   InChI=1/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/p+1/t12-,13+,14+,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.366 g/mol  logS: -2.70775  SlogP: 0.4506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208073  Sterimol/B1: 2.15306  Sterimol/B2: 4.17107  Sterimol/B3: 4.28377
  Sterimol/B4: 8.40461  Sterimol/L: 13.9657 
 
 Surface and Volume Properties
  Accessible surface: 519.331  Positive charged surface: 376.297  Negative charged surface: 143.034  Volume: 298.125
  Hydrophobic surface: 433.523  Hydrophilic surface: 85.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs03758789
PUBCHEM-ZINC06482440