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NCID-ZINC04962118

 MMsINC code: MMs02418778
Type: Neutral
Formula: C23H32O5
SMILES:   O(C(=O)C)C1CCC2C3C(CCC12C)C1(C(CC(OC(=O)C)CC1)=CC3=O)C
InChI:   InChI=1/C23H32O5/c1-13(24)27-16-7-9-22(3)15(11-16)12-19(26)21-17-5-6-20(28-14(2)25)23(17,4)10-8-18(21)22/h12,16-18,20-21H,5-11H2,1-4H3/t16-,17-,18-,20+,21+,22-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.504 g/mol  logS: -4.0421  SlogP: 3.9916  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0951056  Sterimol/B1: 3.19955  Sterimol/B2: 3.9795  Sterimol/B3: 4.24195
  Sterimol/B4: 6.67346  Sterimol/L: 18.0689 
 
 Surface and Volume Properties
  Accessible surface: 612.209  Positive charged surface: 416.534  Negative charged surface: 195.674  Volume: 379.25
  Hydrophobic surface: 496.568  Hydrophilic surface: 115.641
 
 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.