MMsINC Database Search


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MMsINC code: MMs02202436

Type: Neutral
Formula: C₁₈H₁₆N₂O₄

SMILES:

Oc1cc(O)ccc1C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O

InChI:

InChI=1/C18H16N2O4/c21-9-5-6-11(15(22)7-9)16-17-12(8-14(20-16)18(23)24)10-3-1-2-4-13(10)19-17/h1-7,14,16,19-22H,8H2,(H,23,24)/t14-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6463 kcal/mol

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

Topological Properties
Globularity: 0.145775	Sterimol/B1: 3.32672	Sterimol/B2: 3.5678	Sterimol/B3: 4.93033
Sterimol/B4: 9.38305	Sterimol/L: 14.0935

Surface and Volume Properties
Accessible surface: 543.15	Positive charged surface: 315.173	Negative charged surface: 222.727	Volume: 293.375
Hydrophobic surface: 338.035	Hydrophilic surface: 205.115

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.