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ACROSORGANICS-ZINC06071248

 MMsINC code: MMs00018821
Type: Neutral
Formula: C10H15NO
SMILES:   Oc1cc(ccc1C)CC(N)C
InChI:   InChI=1/C10H15NO/c1-7-3-4-9(5-8(2)11)6-10(7)12/h3-4,6,8,12H,5,11H2,1-2H3/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.236 g/mol  logS: -1.237  SlogP: 1.59029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746427  Sterimol/B1: 2.70653  Sterimol/B2: 3.32905  Sterimol/B3: 3.4261
  Sterimol/B4: 4.30262  Sterimol/L: 12.0393 
 
 Surface and Volume Properties
  Accessible surface: 387.884  Positive charged surface: 266.005  Negative charged surface: 121.879  Volume: 181.25
  Hydrophobic surface: 275.189  Hydrophilic surface: 112.695
 
 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


MMs00018822
ACROSORGANICS-ZINC06071248