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CHEMDIV-ZINC00184977

 MMsINC code: MMs00836654
Type: Neutral
Formula: C21H35NO2
SMILES:   O(CC)c1ccc(cc1)C(O)(CCC(C)C)CCN1CCCCC1
InChI:   InChI=1/C21H35NO2/c1-4-24-20-10-8-19(9-11-20)21(23,13-12-18(2)3)14-17-22-15-6-5-7-16-22/h8-11,18,23H,4-7,12-17H2,1-3H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.516 g/mol  logS: -4.46194  SlogP: 4.8966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0952684  Sterimol/B1: 2.53263  Sterimol/B2: 2.91462  Sterimol/B3: 4.90221
  Sterimol/B4: 10.2521  Sterimol/L: 17.2774 
 
 Surface and Volume Properties
  Accessible surface: 653.954  Positive charged surface: 497.676  Negative charged surface: 156.277  Volume: 365.375
  Hydrophobic surface: 557.955  Hydrophilic surface: 95.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules


MMs00836655
CHEMDIV-ZINC00184977