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PUBCHEM-ZINC03676805

 MMsINC code: MMs03038969
Type: Neutral
Formula: C10H13NO3
SMILES:   O(CC)c1ccccc1C(N)C(O)=O
InChI:   InChI=1/C10H13NO3/c1-2-14-8-6-4-3-5-7(8)9(11)10(12)13/h3-6,9H,2,11H2,1H3,(H,12,13)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.218 g/mol  logS: -1.42323  SlogP: 1.2652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125413  Sterimol/B1: 2.89524  Sterimol/B2: 3.35067  Sterimol/B3: 3.769
  Sterimol/B4: 6.25447  Sterimol/L: 10.8091 
 
 Surface and Volume Properties
  Accessible surface: 400.215  Positive charged surface: 258.847  Negative charged surface: 141.368  Volume: 189.125
  Hydrophobic surface: 242.546  Hydrophilic surface: 157.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03038970
PUBCHEM-ZINC03676805