MMsINC Database Search


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MMsINC code: MMs02257130

Type: Neutral
Formula: C₁₈H₁₄O₆

SMILES:

OC(=O)c1ccccc1C(=O)CCC(=O)c1ccccc1C(O)=O

InChI:

InChI=1/C18H14O6/c19-15(11-5-1-3-7-13(11)17(21)22)9-10-16(20)12-6-2-4-8-14(12)18(23)24/h1-8H,9-10H2,(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4502 kcal/mol

Physical Properties
Molecular Weight: 326.304 g/mol	logS: -3.49168	SlogP: 2.9288	Reactive groups: 0

Topological Properties
Globularity: 0.0250722	Sterimol/B1: 3.42463	Sterimol/B2: 3.59304	Sterimol/B3: 3.6972
Sterimol/B4: 7.12965	Sterimol/L: 16.7065

Surface and Volume Properties
Accessible surface: 554.741	Positive charged surface: 301.063	Negative charged surface: 253.678	Volume: 293
Hydrophobic surface: 345.608	Hydrophilic surface: 209.133

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02257131
NCID-ZINC01604722