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IBS-ZINC02148423

 MMsINC code: MMs01795429
Type: Neutral
Formula: C21H33NO3
SMILES:   O1CCC(CC1(C)C)C(=O)NCCC(C(C)C)c1ccc(OC)cc1
InChI:   InChI=1/C21H33NO3/c1-15(2)19(16-6-8-18(24-5)9-7-16)10-12-22-20(23)17-11-13-25-21(3,4)14-17/h6-9,15,17,19H,10-14H2,1-5H3,(H,22,23)/t17-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.499 g/mol  logS: -4.49621  SlogP: 4.1463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0806309  Sterimol/B1: 2.14164  Sterimol/B2: 4.09726  Sterimol/B3: 4.47588
  Sterimol/B4: 10.723  Sterimol/L: 16.4482 
 
 Surface and Volume Properties
  Accessible surface: 656.387  Positive charged surface: 495.12  Negative charged surface: 161.267  Volume: 369.125
  Hydrophobic surface: 525.872  Hydrophilic surface: 130.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.