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APOLLO-ZINC04272159

 MMsINC code: MMs00057281
Type: Neutral
Formula: C11H13NO3
SMILES:   O1CCN(CC1)c1cc(ccc1)C(O)=O
InChI:   InChI=1/C11H13NO3/c13-11(14)9-2-1-3-10(8-9)12-4-6-15-7-5-12/h1-3,8H,4-7H2,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.229 g/mol  logS: -1.57317  SlogP: 1.2214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462171  Sterimol/B1: 2.51738  Sterimol/B2: 2.79802  Sterimol/B3: 3.25071
  Sterimol/B4: 6.13355  Sterimol/L: 12.5823 
 
 Surface and Volume Properties
  Accessible surface: 402  Positive charged surface: 281.309  Negative charged surface: 120.69  Volume: 195
  Hydrophobic surface: 281.269  Hydrophilic surface: 120.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00057282
APOLLO-ZINC04272159