MMsINC Database Search


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MMsINC code: MMs02586936

Type: Neutral
Formula: C₁₈H₁₃NO₄

SMILES:

OC(=O)c1c2c(nc(-c3ccccc3)c1CC(O)=O)cccc2

InChI:

InChI=1/C18H13NO4/c20-15(21)10-13-16(18(22)23)12-8-4-5-9-14(12)19-17(13)11-6-2-1-3-7-11/h1-9H,10H2,(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1402 kcal/mol

Physical Properties
Molecular Weight: 307.305 g/mol	logS: -4.36887	SlogP: 3.22707	Reactive groups: 0

Topological Properties
Globularity: 0.0814548	Sterimol/B1: 3.4601	Sterimol/B2: 3.53867	Sterimol/B3: 3.57895
Sterimol/B4: 6.77745	Sterimol/L: 14.1783

Surface and Volume Properties
Accessible surface: 512.945	Positive charged surface: 269.381	Negative charged surface: 236.225	Volume: 277
Hydrophobic surface: 345.185	Hydrophilic surface: 167.76

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs02586937
OTAVA-ZINC05011060