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CHEMBLOCK-ZINC04618952

 MMsINC code: MMs00562497
Type: Ionized
Formula: C9H15N2O2+
SMILES:   o1ccc(C)c1C(=O)NCCC[NH3+]
InChI:   InChI=1/C9H14N2O2/c1-7-3-6-13-8(7)9(12)11-5-2-4-10/h3,6H,2,4-5,10H2,1H3,(H,11,12)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.940988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.231 g/mol  logS: -1.31179  SlogP: -0.05018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218105  Sterimol/B1: 2.26206  Sterimol/B2: 2.37929  Sterimol/B3: 2.3799
  Sterimol/B4: 6.1091  Sterimol/L: 14.0545 
 
 Surface and Volume Properties
  Accessible surface: 423.362  Positive charged surface: 312.49  Negative charged surface: 110.872  Volume: 188.25
  Hydrophobic surface: 290.056  Hydrophilic surface: 133.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00562496
CHEMBLOCK-ZINC04618952