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PUBCHEM-ZINC05140637

 MMsINC code: MMs03212361
Type: Neutral
Formula: C20H23NO3
SMILES:   OC(=O)C1CCC(CC1)C(=O)c1cc2c(cc(N(C)C)cc2)cc1
InChI:   InChI=1/C20H23NO3/c1-21(2)18-10-9-15-11-17(8-7-16(15)12-18)19(22)13-3-5-14(6-4-13)20(23)24/h7-14H,3-6H2,1-2H3,(H,23,24)/t13-,14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.408 g/mol  logS: -3.9598  SlogP: 3.9795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030039  Sterimol/B1: 3.10379  Sterimol/B2: 3.5306  Sterimol/B3: 4.16192
  Sterimol/B4: 4.31428  Sterimol/L: 19.0089 
 
 Surface and Volume Properties
  Accessible surface: 587.598  Positive charged surface: 398.238  Negative charged surface: 178.288  Volume: 322.125
  Hydrophobic surface: 470.711  Hydrophilic surface: 116.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03212362
PUBCHEM-ZINC05140637