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NCID-ZINC05217678

 MMsINC code: MMs02449985
Type: Neutral
Formula: C23H34O4
SMILES:   O(C(=O)C)C1C2=CC(O)CCC2(C2C(C3CCC(C(=O)C)C3(CC2)C)C1)C
InChI:   InChI=1/C23H34O4/c1-13(24)17-5-6-18-16-12-21(27-14(2)25)20-11-15(26)7-9-23(20,4)19(16)8-10-22(17,18)3/h11,15-19,21,26H,5-10,12H2,1-4H3/t15-,16-,17-,18-,19-,21+,22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.521 g/mol  logS: -5.08137  SlogP: 4.0569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199797  Sterimol/B1: 2.46353  Sterimol/B2: 3.71928  Sterimol/B3: 5.79
  Sterimol/B4: 7.62798  Sterimol/L: 15.023 
 
 Surface and Volume Properties
  Accessible surface: 587.782  Positive charged surface: 391.48  Negative charged surface: 196.302  Volume: 374.375
  Hydrophobic surface: 440.107  Hydrophilic surface: 147.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.