MMsINC Database Search


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MMsINC code: MMs03451089

Type: Neutral
Formula: C₁₈H₁₃NO₄

SMILES:

Oc1c2nc(ccc2ccc1C(O)=O)\C=C\c1ccc(O)cc1

InChI:

InChI=1/C18H13NO4/c20-14-8-2-11(3-9-14)1-6-13-7-4-12-5-10-15(18(22)23)17(21)16(12)19-13/h1-10,20-21H,(H,22,23)/b6-1+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3644 kcal/mol

Physical Properties
Molecular Weight: 307.305 g/mol	logS: -3.61912	SlogP: 3.5146	Reactive groups: 0

Topological Properties
Globularity: 0.00202361	Sterimol/B1: 2.10911	Sterimol/B2: 2.24366	Sterimol/B3: 3.26703
Sterimol/B4: 6.71478	Sterimol/L: 17.6597

Surface and Volume Properties
Accessible surface: 545.869	Positive charged surface: 299.799	Negative charged surface: 240.534	Volume: 282
Hydrophobic surface: 347.46	Hydrophilic surface: 198.409

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

MMs03451090
PUBCHEM-ZINC05933152