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CHEMBLOCK-ZINC04018760

 MMsINC code: MMs00541616
Type: Neutral
Formula: C22H29NO3
SMILES:   OC(=O)C(NC(=O)c1ccc(cc1)C12CC3CC(C1)CC(C2)C3)C(C)C
InChI:   InChI=1/C22H29NO3/c1-13(2)19(21(25)26)23-20(24)17-3-5-18(6-4-17)22-10-14-7-15(11-22)9-16(8-14)12-22/h3-6,13-16,19H,7-12H2,1-2H3,(H,23,24)(H,25,26)/t14-,15+,16-,19-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.6778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.478 g/mol  logS: -7.06238  SlogP: 3.9934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607479  Sterimol/B1: 3.6921  Sterimol/B2: 3.80128  Sterimol/B3: 4.04486
  Sterimol/B4: 4.57952  Sterimol/L: 17.5711 
 
 Surface and Volume Properties
  Accessible surface: 607.362  Positive charged surface: 419.826  Negative charged surface: 187.535  Volume: 352.125
  Hydrophobic surface: 460.531  Hydrophilic surface: 146.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00541617
CHEMBLOCK-ZINC04018760