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CHEMBLOCK-ZINC01440430

 MMsINC code: MMs00526424
Type: Neutral
Formula: C16H17NO4
SMILES:   O(C(=O)c1cc2c3c([nH]c2cc1)C(CCC3)C(O)=O)CC
InChI:   InChI=1/C16H17NO4/c1-2-21-16(20)9-6-7-13-12(8-9)10-4-3-5-11(15(18)19)14(10)17-13/h6-8,11,17H,2-5H2,1H3,(H,18,19)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.315 g/mol  logS: -3.34293  SlogP: 2.84907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231506  Sterimol/B1: 2.70234  Sterimol/B2: 3.0789  Sterimol/B3: 4.18002
  Sterimol/B4: 4.88157  Sterimol/L: 17.0603 
 
 Surface and Volume Properties
  Accessible surface: 525.694  Positive charged surface: 351.704  Negative charged surface: 168.294  Volume: 269.5
  Hydrophobic surface: 358.791  Hydrophilic surface: 166.903
 
 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


MMs00526425
CHEMBLOCK-ZINC01440430