MMsINC Database Search


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MMsINC code: MMs00467650

Type: Neutral
Formula: C₁₈H₁₆N₂O₅

SMILES:

OC(=O)c1ccccc1NC(=O)N1Cc2c(CC1C(O)=O)cccc2

InChI:

InChI=1/C18H16N2O5/c21-16(22)13-7-3-4-8-14(13)19-18(25)20-10-12-6-2-1-5-11(12)9-15(20)17(23)24/h1-8,15H,9-10H2,(H,19,25)(H,21,22)(H,23,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3765 kcal/mol

Physical Properties
Molecular Weight: 340.335 g/mol	logS: -3.23921	SlogP: 2.69457	Reactive groups: 0

Topological Properties
Globularity: 0.0960421	Sterimol/B1: 2.49223	Sterimol/B2: 3.81164	Sterimol/B3: 4.94161
Sterimol/B4: 6.98153	Sterimol/L: 15.2906

Surface and Volume Properties
Accessible surface: 552.034	Positive charged surface: 326.907	Negative charged surface: 225.126	Volume: 303.125
Hydrophobic surface: 371.812	Hydrophilic surface: 180.222

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs00467651
AURORAFEINCHEMIE-ZINC04084036