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AURORAFEINCHEMIE-ZINC04043438

 MMsINC code: MMs00464199
Type: Ionized
Formula: C23H28NO4+
SMILES:   O1C2C(C=C3C(C2)(CCC=C3C)C)C(C[NH2+]Cc2cc3OCOc3cc2)C1=O
InChI:   InChI=1/C23H27NO4/c1-14-4-3-7-23(2)10-21-16(9-18(14)23)17(22(25)28-21)12-24-11-15-5-6-19-20(8-15)27-13-26-19/h4-6,8-9,16-17,21,24H,3,7,10-13H2,1-2H3/p+1/t16-,17-,21-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.48 g/mol  logS: -3.95943  SlogP: 2.9794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701732  Sterimol/B1: 2.20501  Sterimol/B2: 3.50272  Sterimol/B3: 4.6074
  Sterimol/B4: 7.63383  Sterimol/L: 19.6796 
 
 Surface and Volume Properties
  Accessible surface: 649.297  Positive charged surface: 464.572  Negative charged surface: 184.725  Volume: 375.875
  Hydrophobic surface: 488.709  Hydrophilic surface: 160.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00464198
AURORAFEINCHEMIE-ZINC04043438