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AURORAFEINCHEMIE-ZINC04026228

 MMsINC code: MMs00461604
Type: Neutral
Formula: C23H31ClO4
SMILES:   ClC=1C2=CC(O)CCC2(C2C(C3CCC(OC(=O)C)(C(=O)C)C3(CC2)C)C=1)C
InChI:   InChI=1/C23H31ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11-12,15-18,27H,5-10H2,1-4H3/t15-,16+,17+,18-,21-,22+,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.95 g/mol  logS: -4.88612  SlogP: 4.6524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208218  Sterimol/B1: 2.51553  Sterimol/B2: 4.39181  Sterimol/B3: 5.29544
  Sterimol/B4: 6.06884  Sterimol/L: 15.0922 
 
 Surface and Volume Properties
  Accessible surface: 585.012  Positive charged surface: 337.463  Negative charged surface: 247.549  Volume: 382.875
  Hydrophobic surface: 445.838  Hydrophilic surface: 139.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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: no related molecules available.