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PUBCHEM-ZINC00484023

 MMsINC code: MMs02691244
Type: Neutral
Formula: C17H21NO3
SMILES:   OC(=O)C1CC=CCC1C(=O)Nc1ccc(cc1)C(C)C
InChI:   InChI=1/C17H21NO3/c1-11(2)12-7-9-13(10-8-12)18-16(19)14-5-3-4-6-15(14)17(20)21/h3-4,7-11,14-15H,5-6H2,1-2H3,(H,18,19)(H,20,21)/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.359 g/mol  logS: -3.01863  SlogP: 3.4155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517837  Sterimol/B1: 2.74435  Sterimol/B2: 4.1708  Sterimol/B3: 4.23153
  Sterimol/B4: 5.50554  Sterimol/L: 16.4964 
 
 Surface and Volume Properties
  Accessible surface: 538.118  Positive charged surface: 354.304  Negative charged surface: 183.814  Volume: 283
  Hydrophobic surface: 368.021  Hydrophilic surface: 170.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02691245
PUBCHEM-ZINC00484023