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PUBCHEM-ZINC02002145

 MMsINC code: MMs02844094
Type: Neutral
Formula: C15H21NO2
SMILES:   O(C(=O)C1CN(CCC1c1ccccc1)C)CC
InChI:   InChI=1/C15H21NO2/c1-3-18-15(17)14-11-16(2)10-9-13(14)12-7-5-4-6-8-12/h4-8,13-14H,3,9-11H2,1-2H3/t13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.8259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.338 g/mol  logS: -2.03483  SlogP: 2.285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16452  Sterimol/B1: 2.43399  Sterimol/B2: 3.57025  Sterimol/B3: 4.06492
  Sterimol/B4: 9.91157  Sterimol/L: 12.8413 
 
 Surface and Volume Properties
  Accessible surface: 493.483  Positive charged surface: 378.244  Negative charged surface: 115.24  Volume: 258.25
  Hydrophobic surface: 450.182  Hydrophilic surface: 43.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02844095
PUBCHEM-ZINC02002145