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AURORAFEINCHEMIE-ZINC05563046

 MMsINC code: MMs00476209
Type: Neutral
Formula: C23H27NO3
SMILES:   OC(=O)C1CCCCC1C(=O)N(Cc1ccccc1)CCc1ccccc1
InChI:   InChI=1/C23H27NO3/c25-22(20-13-7-8-14-21(20)23(26)27)24(17-19-11-5-2-6-12-19)16-15-18-9-3-1-4-10-18/h1-6,9-12,20-21H,7-8,13-17H2,(H,26,27)/t20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.473 g/mol  logS: -4.34601  SlogP: 4.41527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144503  Sterimol/B1: 2.82466  Sterimol/B2: 4.66847  Sterimol/B3: 6.59229
  Sterimol/B4: 6.69801  Sterimol/L: 14.5345 
 
 Surface and Volume Properties
  Accessible surface: 610.201  Positive charged surface: 388.338  Negative charged surface: 221.863  Volume: 368.75
  Hydrophobic surface: 522.755  Hydrophilic surface: 87.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00476210
AURORAFEINCHEMIE-ZINC05563046