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PUBCHEM-ZINC03933038

MMsINC code: MMs03084800

Type: Neutral
Formula: C23H30O4
SMILES:   O1c2c(C3C4C(CCC14C)C3(CCC=C(C)C)C)c(O)c(C(O)=O)c(c2)C
InChI:   InChI=1/C23H30O4/c1-12(2)7-6-9-22(4)14-8-10-23(5)18(14)19(22)17-15(27-23)11-13(3)16(20(17)24)21(25)26/h7,11,14,18-19,24H,6,8-10H2,1-5H3,(H,25,26)/t14-,18+,19+,22+,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=192.804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.489 g/mol  logS: -6.15567  SlogP: 5.42602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121214  Sterimol/B1: 2.71625  Sterimol/B2: 3.42933  Sterimol/B3: 3.99026
  Sterimol/B4: 9.46512  Sterimol/L: 14.5902 
 
 Surface and Volume Properties
  Accessible surface: 604.129  Positive charged surface: 355.365  Negative charged surface: 204.811  Volume: 367
  Hydrophobic surface: 464.572  Hydrophilic surface: 139.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs03084801
PUBCHEM-ZINC03933038