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PUBCHEM-ZINC03874475

 MMsINC code: MMs03082400
Type: Ionized
Formula: C20H24NO4+
SMILES:   O1C2C34CC[NH+](C(Cc5c3c1c(O)cc5)C4(O)CCC2=O)CC1CC1
InChI:   InChI=1/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/p+1/t15-,18-,19+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.415 g/mol  logS: -2.40433  SlogP: 0.10827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222638  Sterimol/B1: 3.01067  Sterimol/B2: 3.10884  Sterimol/B3: 5.22711
  Sterimol/B4: 8.22911  Sterimol/L: 13.5452 
 
 Surface and Volume Properties
  Accessible surface: 531.91  Positive charged surface: 364.652  Negative charged surface: 167.258  Volume: 323
  Hydrophobic surface: 366.546  Hydrophilic surface: 165.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs03082399
PUBCHEM-ZINC03874475