MMsINC Database Search


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MMsINC code: MMs02291217

Type: Neutral
Formula: C₁₆H₁₂O₄

SMILES:

OC(=O)C1c2c(-c3c(cccc3)C1C(O)=O)cccc2

InChI:

InChI=1/C16H12O4/c17-15(18)13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16(19)20/h1-8,13-14H,(H,17,18)(H,19,20)/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9104 kcal/mol

Physical Properties
Molecular Weight: 268.268 g/mol	logS: -3.77096	SlogP: 2.7036	Reactive groups: 0

Topological Properties
Globularity: 0.355619	Sterimol/B1: 2.44658	Sterimol/B2: 4.40441	Sterimol/B3: 5.34252
Sterimol/B4: 5.98329	Sterimol/L: 12.0717

Surface and Volume Properties
Accessible surface: 447.792	Positive charged surface: 251.768	Negative charged surface: 192.147	Volume: 243.875
Hydrophobic surface: 288.472	Hydrophilic surface: 159.32

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02291218
NCID-ZINC01651933