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PUBCHEM-ZINC02017468

 MMsINC code: MMs02853269
Type: Neutral
Formula: C10H13NO
SMILES:   OC(CN1CC1)c1ccccc1
InChI:   InChI=1/C10H13NO/c12-10(8-11-6-7-11)9-4-2-1-3-5-9/h1-5,10,12H,6-8H2/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.22 g/mol  logS: -1.20263  SlogP: 1.1311  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0945891  Sterimol/B1: 2.58405  Sterimol/B2: 3.5863  Sterimol/B3: 3.75454
  Sterimol/B4: 4.15937  Sterimol/L: 12.2045 
 
 Surface and Volume Properties
  Accessible surface: 380.317  Positive charged surface: 219.821  Negative charged surface: 160.497  Volume: 175.125
  Hydrophobic surface: 333.188  Hydrophilic surface: 47.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02853270
PUBCHEM-ZINC02017468