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PUBCHEM-ZINC02582469

 MMsINC code: MMs02904310
Type: Neutral
Formula: C9H11NO2
SMILES:   OC(=O)C(N)c1cc(ccc1)C
InChI:   InChI=1/C9H11NO2/c1-6-3-2-4-7(5-6)8(10)9(11)12/h2-5,8H,10H2,1H3,(H,11,12)/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.192 g/mol  logS: -1.51956  SlogP: 1.17492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142329  Sterimol/B1: 2.64975  Sterimol/B2: 3.11736  Sterimol/B3: 3.58593
  Sterimol/B4: 5.51263  Sterimol/L: 10.5851 
 
 Surface and Volume Properties
  Accessible surface: 362.45  Positive charged surface: 214.548  Negative charged surface: 147.902  Volume: 165
  Hydrophobic surface: 221.251  Hydrophilic surface: 141.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02904311
PUBCHEM-ZINC02582469