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ACROSORGANICS-ZINC00266754

 MMsINC code: MMs00006603
Type: Neutral
Formula: C10H13NO
SMILES:   OCC1NCc2c(C1)cccc2
InChI:   InChI=1/C10H13NO/c12-7-10-5-8-3-1-2-4-9(8)6-11-10/h1-4,10-12H,5-7H2/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.5293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.22 g/mol  logS: -1.10671  SlogP: 0.95957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450411  Sterimol/B1: 2.67269  Sterimol/B2: 2.76197  Sterimol/B3: 3.01083
  Sterimol/B4: 5.09618  Sterimol/L: 12.106 
 
 Surface and Volume Properties
  Accessible surface: 365.463  Positive charged surface: 257.753  Negative charged surface: 107.71  Volume: 169.625
  Hydrophobic surface: 287.055  Hydrophilic surface: 78.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00006604
ACROSORGANICS-ZINC00266754