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NCID-ZINC01603737

 MMsINC code: MMs02256370
Type: Neutral
Formula: C10H11NO3
SMILES:   O(CC=C)c1cc(N)ccc1C(O)=O
InChI:   InChI=1/C10H11NO3/c1-2-5-14-9-6-7(11)3-4-8(9)10(12)13/h2-4,6H,1,5,11H2,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.1922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.202 g/mol  logS: -1.62177  SlogP: 1.5318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251251  Sterimol/B1: 2.13978  Sterimol/B2: 3.03021  Sterimol/B3: 4.52825
  Sterimol/B4: 6.08315  Sterimol/L: 12.2846 
 
 Surface and Volume Properties
  Accessible surface: 405.664  Positive charged surface: 254.009  Negative charged surface: 151.655  Volume: 184.125
  Hydrophobic surface: 191.315  Hydrophilic surface: 214.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02256371
NCID-ZINC01603737