MMsINC Database Search


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MMsINC code: MMs00606541

Type: Neutral
Formula: C₁₉H₁₆O₆

SMILES:

o1c2c(cc(OC(=O)c3cc(OC)ccc3)cc2)c(C(OC)=O)c1C

InChI:

InChI=1/C19H16O6/c1-11-17(19(21)23-3)15-10-14(7-8-16(15)24-11)25-18(20)12-5-4-6-13(9-12)22-2/h4-10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2097 kcal/mol

Physical Properties
Molecular Weight: 340.331 g/mol	logS: -5.68977	SlogP: 3.75562	Reactive groups: 0

Topological Properties
Globularity: 0.0548984	Sterimol/B1: 2.70074	Sterimol/B2: 4.94815	Sterimol/B3: 5.37317
Sterimol/B4: 5.90382	Sterimol/L: 17.574

Surface and Volume Properties
Accessible surface: 616.012	Positive charged surface: 387.503	Negative charged surface: 222.642	Volume: 313.625
Hydrophobic surface: 527.506	Hydrophilic surface: 88.506

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.