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PUBCHEM-ZINC04556676

 MMsINC code: MMs03133587
Type: Ionized
Formula: C7H15ClNO+
SMILES:   ClCC(=O)C([NH3+])CC(C)C
InChI:   InChI=1/C7H14ClNO/c1-5(2)3-6(9)7(10)4-8/h5-6H,3-4,9H2,1-2H3/p+1/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.6648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.656 g/mol  logS: -1.91356  SlogP: 0.4509  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.241368  Sterimol/B1: 2.54877  Sterimol/B2: 3.70218  Sterimol/B3: 3.90177
  Sterimol/B4: 4.74401  Sterimol/L: 10.4166 
 
 Surface and Volume Properties
  Accessible surface: 361.553  Positive charged surface: 233.912  Negative charged surface: 127.641  Volume: 167
  Hydrophobic surface: 174.272  Hydrophilic surface: 187.281
 
 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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MMs03133586
PUBCHEM-ZINC04556676