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ALFAAESAR-ZINC00295627

 MMsINC code: MMs00020757
Type: Neutral
Formula: C9H13NO
SMILES:   O(C)c1ccc(cc1)C(N)C
InChI:   InChI=1/C9H13NO/c1-7(10)8-3-5-9(11-2)6-4-8/h3-7H,10H2,1-2H3/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.3338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.209 g/mol  logS: -1.42739  SlogP: 1.8104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0999839  Sterimol/B1: 2.07001  Sterimol/B2: 3.25736  Sterimol/B3: 4.19997
  Sterimol/B4: 4.4342  Sterimol/L: 12.0357 
 
 Surface and Volume Properties
  Accessible surface: 363.672  Positive charged surface: 267.366  Negative charged surface: 96.3057  Volume: 163.375
  Hydrophobic surface: 275.296  Hydrophilic surface: 88.376
 
 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


MMs00020758
ALFAAESAR-ZINC00295627