MMsINC Database Search


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MMsINC code: MMs01840080

Type: Neutral
Formula: C₁₉H₁₆O₅

SMILES:

O\1c2c(ccc(OCC(OC)=O)c2)C(=O)/C/1=C/c1cc(ccc1)C

InChI:

InChI=1/C19H16O5/c1-12-4-3-5-13(8-12)9-17-19(21)15-7-6-14(10-16(15)24-17)23-11-18(20)22-2/h3-10H,11H2,1-2H3/b17-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.98 kcal/mol

Physical Properties
Molecular Weight: 324.332 g/mol	logS: -5.48096	SlogP: 3.16302	Reactive groups: 1

Topological Properties
Globularity: 0.00484785	Sterimol/B1: 2.51277	Sterimol/B2: 2.53524	Sterimol/B3: 3.78363
Sterimol/B4: 6.33026	Sterimol/L: 20.4112

Surface and Volume Properties
Accessible surface: 596.798	Positive charged surface: 366.116	Negative charged surface: 230.682	Volume: 306
Hydrophobic surface: 494.984	Hydrophilic surface: 101.814

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.