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PUBCHEM-ZINC05843657

 MMsINC code: MMs03412227
Type: Neutral
Formula: C10H13NO2
SMILES:   OC(=O)Cc1cc(NCC)ccc1
InChI:   InChI=1/C10H13NO2/c1-2-11-9-5-3-4-8(6-9)7-10(12)13/h3-6,11H,2,7H2,1H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.5545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.219 g/mol  logS: -1.53942  SlogP: 1.74547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566421  Sterimol/B1: 2.2991  Sterimol/B2: 3.01004  Sterimol/B3: 3.23148
  Sterimol/B4: 5.78174  Sterimol/L: 13.299 
 
 Surface and Volume Properties
  Accessible surface: 399.232  Positive charged surface: 269.238  Negative charged surface: 129.994  Volume: 183.375
  Hydrophobic surface: 260.423  Hydrophilic surface: 138.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs03412228
PUBCHEM-ZINC05843657