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NCID-ZINC05369023

 MMsINC code: MMs02455210
Type: Neutral
Formula: C24H32O5
SMILES:   O(C(=O)C)C1CC2=CCC3C4C\C(=C/OC(=O)C)\C(=O)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C24H32O5/c1-14(25)28-13-16-11-21-19-6-5-17-12-18(29-15(2)26)7-9-23(17,3)20(19)8-10-24(21,4)22(16)27/h5,13,18-21H,6-12H2,1-4H3/b16-13+/t18-,19-,20-,21-,23+,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.515 g/mol  logS: -4.53338  SlogP: 4.5069  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.149315  Sterimol/B1: 3.03098  Sterimol/B2: 3.13984  Sterimol/B3: 5.55126
  Sterimol/B4: 7.50733  Sterimol/L: 16.9793 
 
 Surface and Volume Properties
  Accessible surface: 647.21  Positive charged surface: 416.431  Negative charged surface: 230.779  Volume: 387.875
  Hydrophobic surface: 499.746  Hydrophilic surface: 147.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.