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PUBCHEM-ZINC05987505

 MMsINC code: MMs03479056
Type: Neutral
Formula: C22H31NO3
SMILES:   O(CC(=O)NC(C)C12CC3CC(C1)CC(C2)C3)c1ccccc1OCC
InChI:   InChI=1/C22H31NO3/c1-3-25-19-6-4-5-7-20(19)26-14-21(24)23-15(2)22-11-16-8-17(12-22)10-18(9-16)13-22/h4-7,15-18H,3,8-14H2,1-2H3,(H,23,24)/t15-,16-,17+,18-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.494 g/mol  logS: -6.03035  SlogP: 4.1852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598954  Sterimol/B1: 1.969  Sterimol/B2: 3.58127  Sterimol/B3: 4.70058
  Sterimol/B4: 8.58064  Sterimol/L: 17.6349 
 
 Surface and Volume Properties
  Accessible surface: 647.063  Positive charged surface: 469.185  Negative charged surface: 177.878  Volume: 364.625
  Hydrophobic surface: 558.52  Hydrophilic surface: 88.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.