MMsINC Database Search


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MMsINC code: MMs00832440

Type: Neutral
Formula: C₁₈H₁₆N₂O₄

SMILES:

Oc1cc(ccc1O)C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O

InChI:

InChI=1/C18H16N2O4/c21-14-6-5-9(7-15(14)22)16-17-11(8-13(20-16)18(23)24)10-3-1-2-4-12(10)19-17/h1-7,13,16,19-22H,8H2,(H,23,24)/t13-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4526 kcal/mol

Physical Properties
Molecular Weight: 324.336 g/mol	logS: -2.79191	SlogP: 2.36287	Reactive groups: 0

Topological Properties
Globularity: 0.123406	Sterimol/B1: 3.52159	Sterimol/B2: 3.57245	Sterimol/B3: 4.1993
Sterimol/B4: 9.57872	Sterimol/L: 13.923

Surface and Volume Properties
Accessible surface: 547.503	Positive charged surface: 318.717	Negative charged surface: 222.942	Volume: 292
Hydrophobic surface: 331.609	Hydrophilic surface: 215.894

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 5	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: no related molecules available.