MMsINC Database Search


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MMsINC code: MMs02473216

Type: Neutral
Formula: C₁₈H₁₃NO₆

SMILES:

O1c2c(OC1)cc1NC(=C(C(O)=O)C(=O)c1c2)c1cc(OC)ccc1

InChI:

InChI=1/C18H13NO6/c1-23-10-4-2-3-9(5-10)16-15(18(21)22)17(20)11-6-13-14(25-8-24-13)7-12(11)19-16/h2-7H,8H2,1H3,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.403 kcal/mol

Physical Properties
Molecular Weight: 339.303 g/mol	logS: -3.98527	SlogP: 2.528	Reactive groups: 1

Topological Properties
Globularity: 0.0515528	Sterimol/B1: 2.2679	Sterimol/B2: 2.27746	Sterimol/B3: 4.80121
Sterimol/B4: 7.88525	Sterimol/L: 16.6877

Surface and Volume Properties
Accessible surface: 544.567	Positive charged surface: 368.522	Negative charged surface: 176.044	Volume: 292.75
Hydrophobic surface: 359.449	Hydrophilic surface: 185.118

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs02473217
NCID-ZINC05544059