MMsINC Database Search


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MMsINC code: MMs01079085

Type: Neutral
Formula: C₁₈H₁₃NO₄

SMILES:

Oc1c2c(ccc1C(=O)Nc1ccc(cc1)C(O)=O)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1891 kcal/mol

Physical Properties
Molecular Weight: 307.305 g/mol	logS: -4.8402	SlogP: 3.4959	Reactive groups: 0

Topological Properties
Globularity: 0.0129824	Sterimol/B1: 2.49893	Sterimol/B2: 2.81427	Sterimol/B3: 4.12999
Sterimol/B4: 4.22852	Sterimol/L: 18.0885

Surface and Volume Properties
Accessible surface: 536.428	Positive charged surface: 288.087	Negative charged surface: 237.526	Volume: 282
Hydrophobic surface: 369.634	Hydrophilic surface: 166.794

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

MMs01079086
CHEMSTAR-ZINC01727155