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PUBCHEM-ZINC06634488

 MMsINC code: MMs03831177
Type: Neutral
Formula: C27H40O4
SMILES:   O(C(=O)C)C1(CCC2C3C(CCC12C)C1(C(=CC(OC(C)C)CC1)C(=C3)C)C)C(=
O)C
InChI:   InChI=1/C27H40O4/c1-16(2)30-20-8-11-25(6)22-9-12-26(7)23(21(22)14-17(3)24(25)15-20)10-13-27(26,18(4)28)31-19(5)29/h14-16,20-23H,8-13H2,1-7H3/t20-,21+,22+,23-,25-,26-,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.613 g/mol  logS: -6.01219  SlogP: 5.7998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869418  Sterimol/B1: 2.37792  Sterimol/B2: 4.08354  Sterimol/B3: 4.43
  Sterimol/B4: 7.53357  Sterimol/L: 19.4966 
 
 Surface and Volume Properties
  Accessible surface: 677.058  Positive charged surface: 463.264  Negative charged surface: 213.794  Volume: 441.875
  Hydrophobic surface: 554.005  Hydrophilic surface: 123.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.