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PUBCHEM-ZINC03609048

 MMsINC code: MMs03021147
Type: Neutral
Formula: C14H23NO2
SMILES:   O(C(C)c1ccccc1)CC(O)CNC(C)C
InChI:   InChI=1/C14H23NO2/c1-11(2)15-9-14(16)10-17-12(3)13-7-5-4-6-8-13/h4-8,11-12,14-16H,9-10H2,1-3H3/t12-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.9303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.343 g/mol  logS: -2.04711  SlogP: 2.2186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546949  Sterimol/B1: 2.86486  Sterimol/B2: 3.29012  Sterimol/B3: 3.76215
  Sterimol/B4: 4.75663  Sterimol/L: 16.5884 
 
 Surface and Volume Properties
  Accessible surface: 528.62  Positive charged surface: 361.714  Negative charged surface: 166.906  Volume: 260.625
  Hydrophobic surface: 407.998  Hydrophilic surface: 120.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03021148
PUBCHEM-ZINC03609048