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PUBCHEM-ZINC01997734

 MMsINC code: MMs02840322
Type: Ionized
Formula: C19H30NO2+
SMILES:   O(C(=O)c1ccc(cc1)C(C)C)CCC[NH+]1CCCCC1C
InChI:   InChI=1/C19H29NO2/c1-15(2)17-8-10-18(11-9-17)19(21)22-14-6-13-20-12-5-4-7-16(20)3/h8-11,15-16H,4-7,12-14H2,1-3H3/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.454 g/mol  logS: -4.4276  SlogP: 2.8142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384957  Sterimol/B1: 2.57342  Sterimol/B2: 3.20859  Sterimol/B3: 4.67038
  Sterimol/B4: 6.27388  Sterimol/L: 18.6553 
 
 Surface and Volume Properties
  Accessible surface: 625.507  Positive charged surface: 468.046  Negative charged surface: 157.461  Volume: 335.125
  Hydrophobic surface: 519.65  Hydrophilic surface: 105.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02840321
PUBCHEM-ZINC01997734