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NCID-ZINC05438182

 MMsINC code: MMs02462400
Type: Neutral
Formula: C23H34O7
SMILES:   O1CCOC12CCC1(C(C2(C)C)C(OC1)=O)C1CCC2CC1(C(OC)=O)C(O)C2C
InChI:   InChI=1/C23H34O7/c1-13-14-5-6-15(22(11-14,17(13)24)19(26)27-4)21-7-8-23(29-9-10-30-23)20(2,3)16(21)18(25)28-12-21/h13-17,24H,5-12H2,1-4H3/t13-,14-,15-,16+,17-,21+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=950.643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.518 g/mol  logS: -3.42545  SlogP: 2.2952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202487  Sterimol/B1: 2.90932  Sterimol/B2: 3.09511  Sterimol/B3: 5.30105
  Sterimol/B4: 7.70812  Sterimol/L: 14.7315 
 
 Surface and Volume Properties
  Accessible surface: 556.212  Positive charged surface: 459.415  Negative charged surface: 96.7965  Volume: 372.875
  Hydrophobic surface: 468.757  Hydrophilic surface: 87.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.