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PUBCHEM-ZINC01997812

 MMsINC code: MMs02840411
Type: Neutral
Formula: C20H23NO2
SMILES:   O(C(CN1CCCCC1)c1ccccc1)C(=O)c1ccccc1
InChI:   InChI=1/C20H23NO2/c22-20(18-12-6-2-7-13-18)23-19(17-10-4-1-5-11-17)16-21-14-8-3-9-15-21/h1-2,4-7,10-13,19H,3,8-9,14-16H2/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.409 g/mol  logS: -4.18655  SlogP: 4.1661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202065  Sterimol/B1: 2.42795  Sterimol/B2: 3.56323  Sterimol/B3: 4.06131
  Sterimol/B4: 10.8351  Sterimol/L: 12.9975 
 
 Surface and Volume Properties
  Accessible surface: 594.198  Positive charged surface: 382.592  Negative charged surface: 211.606  Volume: 322.875
  Hydrophobic surface: 573.096  Hydrophilic surface: 21.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02840412
PUBCHEM-ZINC01997812