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NCID-ZINC01756953

 MMsINC code: MMs02365154
Type: Neutral
Formula: C10H11NO2
SMILES:   OC(=O)C1Cc2c(cccc2)C1N
InChI:   InChI=1/C10H11NO2/c11-9-7-4-2-1-3-6(7)5-8(9)10(12)13/h1-4,8-9H,5,11H2,(H,12,13)/t8-,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.4765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.203 g/mol  logS: -0.98599  SlogP: 1.03877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0829228  Sterimol/B1: 2.86572  Sterimol/B2: 3.25995  Sterimol/B3: 3.33742
  Sterimol/B4: 4.47002  Sterimol/L: 11.7674 
 
 Surface and Volume Properties
  Accessible surface: 364.924  Positive charged surface: 229.354  Negative charged surface: 135.57  Volume: 169.875
  Hydrophobic surface: 233.061  Hydrophilic surface: 131.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.