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CHEMBRIDGE-ZINC02079173

 MMsINC code: MMs00701680
Type: Neutral
Formula: C20H23NO3
SMILES:   OC(=O)C(NC(=O)c1ccc(cc1)CCCC)Cc1ccccc1
InChI:   InChI=1/C20H23NO3/c1-2-3-7-15-10-12-17(13-11-15)19(22)21-18(20(23)24)14-16-8-5-4-6-9-16/h4-6,8-13,18H,2-3,7,14H2,1H3,(H,21,22)(H,23,24)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.408 g/mol  logS: -5.3758  SlogP: 3.45484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628168  Sterimol/B1: 2.66505  Sterimol/B2: 5.05418  Sterimol/B3: 5.55311
  Sterimol/B4: 6.22332  Sterimol/L: 17.7367 
 
 Surface and Volume Properties
  Accessible surface: 622.249  Positive charged surface: 375.777  Negative charged surface: 246.473  Volume: 334.125
  Hydrophobic surface: 482.702  Hydrophilic surface: 139.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Ions/Tautomers related molecules


MMs00701681
CHEMBRIDGE-ZINC02079173