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PUBCHEM-ZINC05852832

 MMsINC code: MMs03417816
Type: Neutral
Formula: C10H11NO3
SMILES:   OC(=O)c1cc(ccc1)C(=O)NCC
InChI:   InChI=1/C10H11NO3/c1-2-11-9(12)7-4-3-5-8(6-7)10(13)14/h3-6H,2H2,1H3,(H,11,12)(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.1933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.202 g/mol  logS: -1.82762  SlogP: 1.1345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116859  Sterimol/B1: 2.37486  Sterimol/B2: 2.37609  Sterimol/B3: 4.15215
  Sterimol/B4: 4.26003  Sterimol/L: 14.2736 
 
 Surface and Volume Properties
  Accessible surface: 401.982  Positive charged surface: 243.223  Negative charged surface: 158.759  Volume: 184.375
  Hydrophobic surface: 239.492  Hydrophilic surface: 162.49
 
 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


MMs03417817
PUBCHEM-ZINC05852832