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PUBCHEM-ZINC01842844

 MMsINC code: MMs02822324
Type: Ionized
Formula: C15H22NO2+
SMILES:   O(CC(O)C[NH2+]C(C)C)c1c2C=CCc2ccc1
InChI:   InChI=1/C15H21NO2/c1-11(2)16-9-13(17)10-18-15-8-4-6-12-5-3-7-14(12)15/h3-4,6-8,11,13,16-17H,5,9-10H2,1-2H3/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.346 g/mol  logS: -2.60639  SlogP: 0.96737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335728  Sterimol/B1: 2.31983  Sterimol/B2: 4.01638  Sterimol/B3: 4.34505
  Sterimol/B4: 5.56994  Sterimol/L: 16.4701 
 
 Surface and Volume Properties
  Accessible surface: 520.144  Positive charged surface: 379.45  Negative charged surface: 140.694  Volume: 266.125
  Hydrophobic surface: 411.029  Hydrophilic surface: 109.115
 
 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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Parent related molecule:


MMs02822323
PUBCHEM-ZINC01842844