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APOLLO-ZINC00152602

 MMsINC code: MMs00043748
Type: Neutral
Formula: C9H11NO3
SMILES:   Oc1ccc(cc1N)CCC(O)=O
InChI:   InChI=1/C9H11NO3/c10-7-5-6(1-3-8(7)11)2-4-9(12)13/h1,3,5,11H,2,4,10H2,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.1859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.191 g/mol  logS: -0.6566  SlogP: 0.99157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577102  Sterimol/B1: 2.60681  Sterimol/B2: 2.73812  Sterimol/B3: 3.01256
  Sterimol/B4: 5.56563  Sterimol/L: 12.7755 
 
 Surface and Volume Properties
  Accessible surface: 379.31  Positive charged surface: 244.072  Negative charged surface: 135.238  Volume: 168.75
  Hydrophobic surface: 176.633  Hydrophilic surface: 202.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00043749
APOLLO-ZINC00152602