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CHEMDIV-ZINC05058778

 MMsINC code: MMs00985959
Type: Neutral
Formula: C22H29NO3
SMILES:   O1C2(CCC(CC2)C)C(C(=O)NC(CCc2ccccc2)C)=C(C)C1=O
InChI:   InChI=1/C22H29NO3/c1-15-11-13-22(14-12-15)19(17(3)21(25)26-22)20(24)23-16(2)9-10-18-7-5-4-6-8-18/h4-8,15-16H,9-14H2,1-3H3,(H,23,24)/t15-,16-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.478 g/mol  logS: -5.19719  SlogP: 3.94607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153759  Sterimol/B1: 3.1363  Sterimol/B2: 3.39086  Sterimol/B3: 4.66841
  Sterimol/B4: 7.54173  Sterimol/L: 15.9692 
 
 Surface and Volume Properties
  Accessible surface: 601.316  Positive charged surface: 379.497  Negative charged surface: 221.82  Volume: 367.375
  Hydrophobic surface: 500.793  Hydrophilic surface: 100.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.