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CHEMBLOCK-ZINC04452035

 MMsINC code: MMs00551417
Type: Ionized
Formula: C18H16NO5-
SMILES:   O=C1CC2(C3C(C1(C2)C)C(=O)N(C3=O)c1ccc(cc1)C(=O)[O-])C
InChI:   InChI=1/C18H17NO5/c1-17-7-11(20)18(2,8-17)13-12(17)14(21)19(15(13)22)10-5-3-9(4-6-10)16(23)24/h3-6,12-13H,7-8H2,1-2H3,(H,23,24)/p-1/t12-,13-,17+,18+/m1/s1

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Potential Energy
Epot(MMFF94)=112.428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.328 g/mol  logS: -3.02246  SlogP: 0.5448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620777  Sterimol/B1: 2.17235  Sterimol/B2: 3.06305  Sterimol/B3: 4.24288
  Sterimol/B4: 7.34375  Sterimol/L: 15.1186 
 
 Surface and Volume Properties
  Accessible surface: 520.504  Positive charged surface: 269.6  Negative charged surface: 250.904  Volume: 291.125
  Hydrophobic surface: 307.307  Hydrophilic surface: 213.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 4
 
 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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Parent related molecule:


MMs00551416
CHEMBLOCK-ZINC04452035