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SIAL-ZINC00625064

 MMsINC code: MMs03913196
Type: Neutral
Formula: C21H30O5
SMILES:   O(C(=O)C)C1CC2(O)C(C3C(C4CCC(=O)C4(CC3)C)CC2=O)(CC1)C
InChI:   InChI=1/C21H30O5/c1-12(22)26-13-6-9-20(3)16-7-8-19(2)15(4-5-17(19)23)14(16)10-18(24)21(20,25)11-13/h13-16,25H,4-11H2,1-3H3/t13-,14+,15+,16-,19-,20+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.466 g/mol  logS: -2.81484  SlogP: 2.8238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148365  Sterimol/B1: 3.11611  Sterimol/B2: 4.01355  Sterimol/B3: 4.4391
  Sterimol/B4: 5.30674  Sterimol/L: 16.7288 
 
 Surface and Volume Properties
  Accessible surface: 557.787  Positive charged surface: 364.301  Negative charged surface: 193.486  Volume: 345.625
  Hydrophobic surface: 398.033  Hydrophilic surface: 159.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.