MMsINC Database Search


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MMsINC code: MMs02194544

Type: Neutral
Formula: C₁₉H₁₆O₇

SMILES:

o1c2c(cc(cc2)CC(=O)c2c(O)cc(O)cc2O)cc1C(OCC)=O

InChI:

InChI=1/C19H16O7/c1-2-25-19(24)17-7-11-5-10(3-4-16(11)26-17)6-13(21)18-14(22)8-12(20)9-15(18)23/h3-5,7-9,20,22-23H,2,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7443 kcal/mol

Physical Properties
Molecular Weight: 356.33 g/mol	logS: -4.7405	SlogP: 3.15167	Reactive groups: 0

Topological Properties
Globularity: 0.0445349	Sterimol/B1: 3.93115	Sterimol/B2: 3.93928	Sterimol/B3: 4.41215
Sterimol/B4: 4.43888	Sterimol/L: 21.1558

Surface and Volume Properties
Accessible surface: 616.479	Positive charged surface: 385.839	Negative charged surface: 224.731	Volume: 314.75
Hydrophobic surface: 389.667	Hydrophilic surface: 226.812

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.