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CHEMSTAR-ZINC00256529

 MMsINC code: MMs01074128
Type: Neutral
Formula: C16H18N2O4
SMILES:   OC(=O)C1CC=CCC1C(=O)Nc1ccc(NC(=O)C)cc1
InChI:   InChI=1/C16H18N2O4/c1-10(19)17-11-6-8-12(9-7-11)18-15(20)13-4-2-3-5-14(13)16(21)22/h2-3,6-9,13-14H,4-5H2,1H3,(H,17,19)(H,18,20)(H,21,22)/t13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.33 g/mol  logS: -1.72372  SlogP: 2.2505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100072  Sterimol/B1: 3.34831  Sterimol/B2: 4.16915  Sterimol/B3: 4.36107
  Sterimol/B4: 4.84323  Sterimol/L: 15.4968 
 
 Surface and Volume Properties
  Accessible surface: 535.697  Positive charged surface: 343.296  Negative charged surface: 192.401  Volume: 281.875
  Hydrophobic surface: 358.512  Hydrophilic surface: 177.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs01074129
CHEMSTAR-ZINC00256529