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CHEMDIV-ZINC00215315

 MMsINC code: MMs00841646
Type: Neutral
Formula: C19H23NO3
SMILES:   OC(=O)C1CCCCC1C(=O)N1CCC(=CC1)c1ccccc1
InChI:   InChI=1/C19H23NO3/c21-18(16-8-4-5-9-17(16)19(22)23)20-12-10-15(11-13-20)14-6-2-1-3-7-14/h1-3,6-7,10,16-17H,4-5,8-9,11-13H2,(H,22,23)/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.397 g/mol  logS: -3.06281  SlogP: 3.1933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0954962  Sterimol/B1: 2.37388  Sterimol/B2: 4.57324  Sterimol/B3: 5.34925
  Sterimol/B4: 5.48727  Sterimol/L: 16.0377 
 
 Surface and Volume Properties
  Accessible surface: 562.08  Positive charged surface: 381.039  Negative charged surface: 181.041  Volume: 309.375
  Hydrophobic surface: 451.494  Hydrophilic surface: 110.586
 
 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


MMs00841647
CHEMDIV-ZINC00215315