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NCID-ZINC01614514

 MMsINC code: MMs02264353
Type: Neutral
Formula: C10H15NO
SMILES:   OC(C(N)CC)c1ccccc1
InChI:   InChI=1/C10H15NO/c1-2-9(11)10(12)8-6-4-3-5-7-8/h3-7,9-10,12H,2,11H2,1H3/t9-,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.236 g/mol  logS: -1.37624  SlogP: 1.5528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118613  Sterimol/B1: 2.16486  Sterimol/B2: 3.57695  Sterimol/B3: 3.83576
  Sterimol/B4: 4.55327  Sterimol/L: 12.393 
 
 Surface and Volume Properties
  Accessible surface: 372.962  Positive charged surface: 237.865  Negative charged surface: 135.098  Volume: 177.875
  Hydrophobic surface: 284.945  Hydrophilic surface: 88.017
 
 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


MMs02264354
NCID-ZINC01614514