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NCID-ZINC04963811

 MMsINC code: MMs02420456
Type: Neutral
Formula: C23H32O5
SMILES:   O(C(=O)C)C1CC2(C(C3C(CC2)C2(C(CC(OC(=O)C)CC2)=CC3=O)C)C1)C
InChI:   InChI=1/C23H32O5/c1-13(24)27-16-5-8-23(4)15(9-16)10-20(26)21-18(23)6-7-22(3)12-17(11-19(21)22)28-14(2)25/h10,16-19,21H,5-9,11-12H2,1-4H3/t16-,17-,18-,19-,21-,22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.504 g/mol  logS: -4.669  SlogP: 3.9916  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.198805  Sterimol/B1: 2.36062  Sterimol/B2: 2.4658  Sterimol/B3: 6.42777
  Sterimol/B4: 8.09291  Sterimol/L: 14.452 
 
 Surface and Volume Properties
  Accessible surface: 617.405  Positive charged surface: 424.887  Negative charged surface: 192.518  Volume: 379.5
  Hydrophobic surface: 501.215  Hydrophilic surface: 116.19
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.