MMsINC Database Search


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MMsINC code: MMs03219089

Type: Neutral
Formula: C₁₉H₁₆O₈

SMILES:

O1C2Oc3cc(OC)c4C5=C(C(=O)CC5)C(Oc4c3C2CC1OC(=O)C)=O

InChI:

InChI=1/C19H16O8/c1-7(20)24-13-5-9-16-12(25-19(9)26-13)6-11(23-2)15-8-3-4-10(21)14(8)18(22)27-17(15)16/h6,9,13,19H,3-5H2,1-2H3/t9-,13+,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0218 kcal/mol

Physical Properties
Molecular Weight: 372.329 g/mol	logS: -3.86364	SlogP: 1.8423	Reactive groups: 1

Topological Properties
Globularity: 0.0891189	Sterimol/B1: 2.3672	Sterimol/B2: 5.20616	Sterimol/B3: 6.18845
Sterimol/B4: 6.35951	Sterimol/L: 16.6968

Surface and Volume Properties
Accessible surface: 584.045	Positive charged surface: 393.352	Negative charged surface: 190.692	Volume: 314.625
Hydrophobic surface: 409.059	Hydrophilic surface: 174.986

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.