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PUBCHEM-ZINC00448823

 MMsINC code: MMs02685624
Type: Neutral
Formula: C20H21NO3
SMILES:   OC(=O)C1CCCCC1C(=O)Nc1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C20H21NO3/c22-19(17-8-4-5-9-18(17)20(23)24)21-16-12-10-15(11-13-16)14-6-2-1-3-7-14/h1-3,6-7,10-13,17-18H,4-5,8-9H2,(H,21,22)(H,23,24)/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.5616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.392 g/mol  logS: -5.10497  SlogP: 4.1831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568251  Sterimol/B1: 3.08832  Sterimol/B2: 4.25847  Sterimol/B3: 4.35188
  Sterimol/B4: 4.37712  Sterimol/L: 18.3324 
 
 Surface and Volume Properties
  Accessible surface: 576.233  Positive charged surface: 342.285  Negative charged surface: 223.69  Volume: 318
  Hydrophobic surface: 475.255  Hydrophilic surface: 100.978
 
 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


MMs02685625
PUBCHEM-ZINC00448823