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KEYORGANICS-ZINC01394791

 MMsINC code: MMs02102311
Type: Neutral
Formula: C22H27NO2
SMILES:   OC(C(N1CCCCC1)c1ccc(cc1)C)C(=O)c1ccc(cc1)C
InChI:   InChI=1/C22H27NO2/c1-16-6-10-18(11-7-16)20(23-14-4-3-5-15-23)22(25)21(24)19-12-8-17(2)9-13-19/h6-13,20,22,25H,3-5,14-15H2,1-2H3/t20-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.463 g/mol  logS: -4.85503  SlogP: 4.16974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115192  Sterimol/B1: 2.52517  Sterimol/B2: 3.47127  Sterimol/B3: 4.60647
  Sterimol/B4: 9.42533  Sterimol/L: 16.0696 
 
 Surface and Volume Properties
  Accessible surface: 592.104  Positive charged surface: 387.305  Negative charged surface: 204.799  Volume: 351.125
  Hydrophobic surface: 540.963  Hydrophilic surface: 51.141
 
 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


MMs02102312
KEYORGANICS-ZINC01394791