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MMsINC code: MMs01957942

Type: Neutral
Formula: C₁₅H₁₄O₄

SMILES:

OC(C(O)c1ccccc1)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C15H14O4/c16-13(10-4-2-1-3-5-10)14(17)11-6-8-12(9-7-11)15(18)19/h1-9,13-14,16-17H,(H,18,19)/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2573 kcal/mol

Physical Properties
Molecular Weight: 258.273 g/mol	logS: -2.69066	SlogP: 2.3428	Reactive groups: 0

Topological Properties
Globularity: 0.0299039	Sterimol/B1: 3.23258	Sterimol/B2: 3.25429	Sterimol/B3: 3.61349
Sterimol/B4: 3.81128	Sterimol/L: 16.0983

Surface and Volume Properties
Accessible surface: 477.186	Positive charged surface: 253.009	Negative charged surface: 224.177	Volume: 243.75
Hydrophobic surface: 313.318	Hydrophilic surface: 163.868

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

MMs01957943
IBS-ZINC06624013