MMsINC Database Search


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MMsINC code: MMs01974873

Type: Neutral
Formula: C₁₉H₁₆O₆

SMILES:

O1c2c(cc(CCC)c(O)c2)C(O)=C(c2cc3OCOc3cc2)C1=O

InChI:

InChI=1/C19H16O6/c1-2-3-10-6-12-15(8-13(10)20)25-19(22)17(18(12)21)11-4-5-14-16(7-11)24-9-23-14/h4-8,20-21H,2-3,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5046 kcal/mol

Physical Properties
Molecular Weight: 340.331 g/mol	logS: -5.00663	SlogP: 3.41867	Reactive groups: 0

Topological Properties
Globularity: 0.0487045	Sterimol/B1: 2.4479	Sterimol/B2: 2.88182	Sterimol/B3: 4.49402
Sterimol/B4: 6.70148	Sterimol/L: 17.9297

Surface and Volume Properties
Accessible surface: 564.085	Positive charged surface: 357.022	Negative charged surface: 207.063	Volume: 305.75
Hydrophobic surface: 367.041	Hydrophilic surface: 197.044

Pharmacophoric Properties
Hydrogen bond donors: 2	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.