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APOLLO-ZINC00133191

 MMsINC code: MMs00043381
Type: Neutral
Formula: C9H11NO2
SMILES:   OC(=O)c1ccc(NCC)cc1
InChI:   InChI=1/C9H11NO2/c1-2-10-8-5-3-7(4-6-8)9(11)12/h3-6,10H,2H2,1H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.3521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.192 g/mol  logS: -1.47795  SlogP: 1.8166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152846  Sterimol/B1: 2.37546  Sterimol/B2: 2.37637  Sterimol/B3: 3.34031
  Sterimol/B4: 4.16773  Sterimol/L: 12.8714 
 
 Surface and Volume Properties
  Accessible surface: 366.125  Positive charged surface: 233.492  Negative charged surface: 132.634  Volume: 165.375
  Hydrophobic surface: 225.62  Hydrophilic surface: 140.505
 
 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


MMs00043382
APOLLO-ZINC00133191