MMsINC Database Search


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MMsINC code: MMs02503396

Type: Neutral
Formula: C₁₈H₁₆N₂O₅

SMILES:

o1c(ccc1OC)C(=O)N1CCc2c([nH]c3c2cccc3)C1C(O)=O

InChI:

InChI=1/C18H16N2O5/c1-24-14-7-6-13(25-14)17(21)20-9-8-11-10-4-2-3-5-12(10)19-15(11)16(20)18(22)23/h2-7,16,19H,8-9H2,1H3,(H,22,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4508 kcal/mol

Physical Properties
Molecular Weight: 340.335 g/mol	logS: -3.92866	SlogP: 2.68917	Reactive groups: 0

Topological Properties
Globularity: 0.144236	Sterimol/B1: 2.51544	Sterimol/B2: 3.5089	Sterimol/B3: 4.99442
Sterimol/B4: 8.10237	Sterimol/L: 14.8202

Surface and Volume Properties
Accessible surface: 542.358	Positive charged surface: 342.66	Negative charged surface: 195.145	Volume: 303.125
Hydrophobic surface: 401.195	Hydrophilic surface: 141.163

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

MMs02503397
NCID-ZINC05824301