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NCID-ZINC04428407

MMsINC code: MMs02386784

Type: Neutral
Formula: C25H36O5
SMILES:   O(C(=O)CC)C1CCC2C3C(CCC12C)C1(CC(OC(=O)CC)C(=O)C=C1CC3)C
InChI:   InChI=1/C25H36O5/c1-5-22(27)29-20-14-25(4)15(13-19(20)26)7-8-16-17-9-10-21(30-23(28)6-2)24(17,3)12-11-18(16)25/h13,16-18,20-21H,5-12,14H2,1-4H3/t16-,17-,18-,20-,21-,24+,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=130.534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.558 g/mol  logS: -5.70584  SlogP: 4.7718  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.149344  Sterimol/B1: 2.11748  Sterimol/B2: 3.62392  Sterimol/B3: 4.53273
  Sterimol/B4: 10.2239  Sterimol/L: 15.9763 
 
 Surface and Volume Properties
  Accessible surface: 658.208  Positive charged surface: 456.247  Negative charged surface: 201.961  Volume: 413.5
  Hydrophobic surface: 500.903  Hydrophilic surface: 157.305
 
 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.