MMsINC Database Search


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MMsINC code: MMs02091849

Type: Neutral
Formula: C₁₇H₁₆O₅

SMILES:

O(C)c1c(O)c(C(=O)\C=C\c2ccccc2)c(OC)cc1O

InChI:

InChI=1/C17H16O5/c1-21-14-10-13(19)17(22-2)16(20)15(14)12(18)9-8-11-6-4-3-5-7-11/h3-10,19-20H,1-2H3/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.496 kcal/mol

Physical Properties
Molecular Weight: 300.31 g/mol	logS: -3.34037	SlogP: 3.0111	Reactive groups: 1

Topological Properties
Globularity: 0.0863914	Sterimol/B1: 2.23434	Sterimol/B2: 3.71154	Sterimol/B3: 4.74449
Sterimol/B4: 8.4122	Sterimol/L: 15.6894

Surface and Volume Properties
Accessible surface: 565.174	Positive charged surface: 366.543	Negative charged surface: 198.631	Volume: 284.75
Hydrophobic surface: 444.485	Hydrophilic surface: 120.689

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.