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PUBCHEM-ZINC02036977

 MMsINC code: MMs02861596
Type: Ionized
Formula: C18H32NO2+
SMILES:   O(C(O)(CCC)c1ccccc1)CC[NH+](C(C)C)C(C)C
InChI:   InChI=1/C18H31NO2/c1-6-12-18(20,17-10-8-7-9-11-17)21-14-13-19(15(2)3)16(4)5/h7-11,15-16,20H,6,12-14H2,1-5H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.3396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.459 g/mol  logS: -3.58104  SlogP: 2.6616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223082  Sterimol/B1: 2.11465  Sterimol/B2: 3.48748  Sterimol/B3: 5.00471
  Sterimol/B4: 8.5631  Sterimol/L: 13.7145 
 
 Surface and Volume Properties
  Accessible surface: 561.053  Positive charged surface: 392.022  Negative charged surface: 169.031  Volume: 335.5
  Hydrophobic surface: 439.531  Hydrophilic surface: 121.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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MMs02861595
PUBCHEM-ZINC02036977