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ALFAAESAR-ZINC02530711

 MMsINC code: MMs00023461
Type: Neutral
Formula: C9H11NO2
SMILES:   OC(=O)CCc1cc(N)ccc1
InChI:   InChI=1/C9H11NO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6H,4-5,10H2,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.7457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.192 g/mol  logS: -1.01855  SlogP: 1.28597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652993  Sterimol/B1: 2.47934  Sterimol/B2: 2.68602  Sterimol/B3: 3.06846
  Sterimol/B4: 5.67256  Sterimol/L: 12.1284 
 
 Surface and Volume Properties
  Accessible surface: 367.593  Positive charged surface: 230.008  Negative charged surface: 137.584  Volume: 162.375
  Hydrophobic surface: 207.641  Hydrophilic surface: 159.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00023462
ALFAAESAR-ZINC02530711