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ACROSORGANICS-ZINC00020259

 MMsINC code: MMs00002789
Type: Neutral
Formula: C10H15NO
SMILES:   OC(C(NC)C)c1ccccc1
InChI:   InChI=1/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.236 g/mol  logS: -1.25005  SlogP: 1.4234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205005  Sterimol/B1: 2.76206  Sterimol/B2: 3.23475  Sterimol/B3: 3.68529
  Sterimol/B4: 5.39173  Sterimol/L: 11.0193 
 
 Surface and Volume Properties
  Accessible surface: 378.418  Positive charged surface: 252.891  Negative charged surface: 125.528  Volume: 179.625
  Hydrophobic surface: 316.878  Hydrophilic surface: 61.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00002790
ACROSORGANICS-ZINC00020259