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AURORAFEINCHEMIE-ZINC04023305

 MMsINC code: MMs00460822
Type: Neutral
Formula: C23H29NO4
SMILES:   O1C2C(C=C3C(C2)(CCCC3C)C)C(CNCc2cc3OCOc3cc2)C1=O
InChI:   InChI=1/C23H29NO4/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/h5-6,8-9,14,16-17,21,24H,3-4,7,10-13H2,1-2H3/t14-,16+,17+,21+,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.488 g/mol  logS: -4.69326  SlogP: 4.0855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755021  Sterimol/B1: 2.30657  Sterimol/B2: 3.94525  Sterimol/B3: 4.1897
  Sterimol/B4: 7.35224  Sterimol/L: 19.281 
 
 Surface and Volume Properties
  Accessible surface: 639.502  Positive charged surface: 458.826  Negative charged surface: 180.676  Volume: 375.125
  Hydrophobic surface: 488.174  Hydrophilic surface: 151.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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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Ions/Tautomers related molecules


MMs00460823
AURORAFEINCHEMIE-ZINC04023305