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PUBCHEM-ZINC01459272

 MMsINC code: MMs02808329
Type: Neutral
Formula: C10H11NO3
SMILES:   OC(=O)C(CC(=O)N)c1ccccc1
InChI:   InChI=1/C10H11NO3/c11-9(12)6-8(10(13)14)7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,11,12)(H,13,14)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.202 g/mol  logS: -1.45079  SlogP: 0.7302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180209  Sterimol/B1: 3.06158  Sterimol/B2: 3.55798  Sterimol/B3: 4.0343
  Sterimol/B4: 4.71268  Sterimol/L: 12.1319 
 
 Surface and Volume Properties
  Accessible surface: 386.208  Positive charged surface: 239.256  Negative charged surface: 146.952  Volume: 180.125
  Hydrophobic surface: 213.327  Hydrophilic surface: 172.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02808330
PUBCHEM-ZINC01459272