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PUBCHEM-ZINC01998665

 MMsINC code: MMs02841078
Type: Neutral
Formula: C10H15NO
SMILES:   OC(C(N)C)c1cc(ccc1)C
InChI:   InChI=1/C10H15NO/c1-7-4-3-5-9(6-7)10(12)8(2)11/h3-6,8,10,12H,11H2,1-2H3/t8-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.236 g/mol  logS: -1.64839  SlogP: 1.47112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093128  Sterimol/B1: 2.43062  Sterimol/B2: 3.14413  Sterimol/B3: 3.53578
  Sterimol/B4: 5.78152  Sterimol/L: 11.3413 
 
 Surface and Volume Properties
  Accessible surface: 372.881  Positive charged surface: 236.228  Negative charged surface: 136.653  Volume: 179.5
  Hydrophobic surface: 280.737  Hydrophilic surface: 92.144
 
 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


MMs02841079
PUBCHEM-ZINC01998665