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PUBCHEM-ZINC05848501

 MMsINC code: MMs03415251
Type: Ionized
Formula: C19H20NO4+
SMILES:   Oc1c2c(cc(c1)C[NH+](CC)CC)C(=O)c1c(C2=O)c(O)ccc1
InChI:   InChI=1/C19H19NO4/c1-3-20(4-2)10-11-8-13-17(15(22)9-11)19(24)16-12(18(13)23)6-5-7-14(16)21/h5-9,21-22H,3-4,10H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.372 g/mol  logS: -3.66258  SlogP: 1.5643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760546  Sterimol/B1: 2.03758  Sterimol/B2: 4.31817  Sterimol/B3: 5.58878
  Sterimol/B4: 5.69797  Sterimol/L: 15.3694 
 
 Surface and Volume Properties
  Accessible surface: 552.235  Positive charged surface: 353.105  Negative charged surface: 199.13  Volume: 311
  Hydrophobic surface: 366.006  Hydrophilic surface: 186.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03415250
PUBCHEM-ZINC05848501