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ACDBLOCKS-ZINC04234477

 MMsINC code: MMs00001956
Type: Neutral
Formula: C10H13NO3
SMILES:   Oc1ccc(cc1C(N)(C(O)=O)C)C
InChI:   InChI=1/C10H13NO3/c1-6-3-4-8(12)7(5-6)10(2,11)9(13)14/h3-5,12H,11H2,1-2H3,(H,13,14)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.218 g/mol  logS: -1.48482  SlogP: 1.27062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176304  Sterimol/B1: 2.89037  Sterimol/B2: 3.48789  Sterimol/B3: 3.82295
  Sterimol/B4: 5.64802  Sterimol/L: 10.9238 
 
 Surface and Volume Properties
  Accessible surface: 381.337  Positive charged surface: 232.874  Negative charged surface: 148.463  Volume: 186.125
  Hydrophobic surface: 215.975  Hydrophilic surface: 165.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00001957
ACDBLOCKS-ZINC04234477