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MMsINC code: MMs02299340

Type: Neutral
Formula: C₁₄H₁₂O₅

SMILES:

Oc1c(c2c(cc1C(O)=O)cccc2)C(OCC)=O

InChI:

InChI=1/C14H12O5/c1-2-19-14(18)11-9-6-4-3-5-8(9)7-10(12(11)15)13(16)17/h3-7,15H,2H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7507 kcal/mol

Physical Properties
Molecular Weight: 260.245 g/mol	logS: -3.57915	SlogP: 2.4203	Reactive groups: 0

Topological Properties
Globularity: 0.0638398	Sterimol/B1: 2.09426	Sterimol/B2: 4.71222	Sterimol/B3: 5.12877
Sterimol/B4: 6.19402	Sterimol/L: 13.0796

Surface and Volume Properties
Accessible surface: 473.068	Positive charged surface: 274.727	Negative charged surface: 187.241	Volume: 234.375
Hydrophobic surface: 293.775	Hydrophilic surface: 179.293

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02299341
NCID-ZINC01662613