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PUBCHEM-ZINC04202952

 MMsINC code: MMs03099219
Type: Neutral
Formula: C11H13NO2
SMILES:   OC(=O)C(N)c1cc2CCCc2cc1
InChI:   InChI=1/C11H13NO2/c12-10(11(13)14)9-5-4-7-2-1-3-8(7)6-9/h4-6,10H,1-3,12H2,(H,13,14)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.23 g/mol  logS: -2.40666  SlogP: 1.35514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110217  Sterimol/B1: 2.83867  Sterimol/B2: 3.31267  Sterimol/B3: 3.36628
  Sterimol/B4: 5.12618  Sterimol/L: 11.6672 
 
 Surface and Volume Properties
  Accessible surface: 394.436  Positive charged surface: 259.386  Negative charged surface: 135.051  Volume: 187.5
  Hydrophobic surface: 254.2  Hydrophilic surface: 140.236
 
 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


MMs03099220
PUBCHEM-ZINC04202952