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PUBCHEM-ZINC01997816

 MMsINC code: MMs02840420
Type: Ionized
Formula: C18H28NO2+
SMILES:   O(C(=O)c1ccccc1)CCC[NH+]1C(CC(CC1C)C)C
InChI:   InChI=1/C18H27NO2/c1-14-12-15(2)19(16(3)13-14)10-7-11-21-18(20)17-8-5-4-6-9-17/h4-6,8-9,14-16H,7,10-13H2,1-3H3/p+1/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.427 g/mol  logS: -3.76567  SlogP: 2.3253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507652  Sterimol/B1: 2.60001  Sterimol/B2: 2.75019  Sterimol/B3: 4.64844
  Sterimol/B4: 6.45925  Sterimol/L: 18.3211 
 
 Surface and Volume Properties
  Accessible surface: 587.052  Positive charged surface: 414.145  Negative charged surface: 172.907  Volume: 317.375
  Hydrophobic surface: 489.138  Hydrophilic surface: 97.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02840419
PUBCHEM-ZINC01997816