MMsINC Database Search


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MMsINC code: MMs02267106

Type: Neutral
Formula: C₂₀H₁₆O₅

SMILES:

OC(CC(O)=O)(c1ccccc1C(O)=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C20H16O5/c21-18(22)12-20(25,17-10-4-3-9-15(17)19(23)24)16-11-5-7-13-6-1-2-8-14(13)16/h1-11,25H,12H2,(H,21,22)(H,23,24)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.667 kcal/mol

Physical Properties
Molecular Weight: 336.343 g/mol	logS: -4.64884	SlogP: 3.5601	Reactive groups: 0

Topological Properties
Globularity: 0.181369	Sterimol/B1: 3.64982	Sterimol/B2: 4.15546	Sterimol/B3: 5.3086
Sterimol/B4: 5.34105	Sterimol/L: 13.8783

Surface and Volume Properties
Accessible surface: 519.803	Positive charged surface: 288.046	Negative charged surface: 225.614	Volume: 301.75
Hydrophobic surface: 363.16	Hydrophilic surface: 156.643

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02267107
NCID-ZINC01618238