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AURORAFEINCHEMIE-ZINC00157548

 MMsINC code: MMs00446020
Type: Neutral
Formula: C9H13NO
SMILES:   OC(C(N)C)c1ccccc1
InChI:   InChI=1/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.0871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.209 g/mol  logS: -1.17447  SlogP: 1.1627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138597  Sterimol/B1: 3.09675  Sterimol/B2: 3.51842  Sterimol/B3: 3.64388
  Sterimol/B4: 3.97087  Sterimol/L: 11.0825 
 
 Surface and Volume Properties
  Accessible surface: 350.239  Positive charged surface: 222.502  Negative charged surface: 127.737  Volume: 162.125
  Hydrophobic surface: 251.927  Hydrophilic surface: 98.312
 
 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


MMs00446021
AURORAFEINCHEMIE-ZINC00157548