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ACROSORGANICS-ZINC02048391

 MMsINC code: MMs00012823
Type: Neutral
Formula: C10H11NO2
SMILES:   OC(=O)C1(N)CCc2c1cccc2
InChI:   InChI=1/C10H11NO2/c11-10(9(12)13)6-5-7-3-1-2-4-8(7)10/h1-4H,5-6,11H2,(H,12,13)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.203 g/mol  logS: -1.43128  SlogP: 1.18287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171188  Sterimol/B1: 3.56656  Sterimol/B2: 3.59786  Sterimol/B3: 3.60905
  Sterimol/B4: 4.76907  Sterimol/L: 9.87523 
 
 Surface and Volume Properties
  Accessible surface: 361.906  Positive charged surface: 218.506  Negative charged surface: 143.4  Volume: 171
  Hydrophobic surface: 235.075  Hydrophilic surface: 126.831
 
 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


MMs00012824
ACROSORGANICS-ZINC02048391