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PUBCHEM-ZINC05378704

 MMsINC code: MMs03251527
Type: Neutral
Formula: C23H28O5
SMILES:   OC1(CCC2C3C(=CCC12C)C1(C(=CC(=O)C=C1)CC3)C)C(=O)COC(=O)C
InChI:   InChI=1/C23H28O5/c1-14(24)28-13-20(26)23(27)11-8-19-17-5-4-15-12-16(25)6-9-21(15,2)18(17)7-10-22(19,23)3/h6-7,9,12,17,19,27H,4-5,8,10-11,13H2,1-3H3/t17-,19-,21-,22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.75 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.472 g/mol  logS: -4.60379  SlogP: 3.0777  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.115244  Sterimol/B1: 2.73105  Sterimol/B2: 2.95721  Sterimol/B3: 4.68356
  Sterimol/B4: 7.59167  Sterimol/L: 17.396 
 
 Surface and Volume Properties
  Accessible surface: 606.116  Positive charged surface: 380.446  Negative charged surface: 225.67  Volume: 366.125
  Hydrophobic surface: 419.363  Hydrophilic surface: 186.753
 
 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: no related molecules available.