MMsINC Database Search


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MMsINC code: MMs03938373

Type: Neutral
Formula: C₁₇H₁₆O₆

SMILES:

O1C2C=CC1(C(C(OC)=O)=C2C(OC)=O)c1ccc(OC)cc1

InChI:

InChI=1/C17H16O6/c1-20-11-6-4-10(5-7-11)17-9-8-12(23-17)13(15(18)21-2)14(17)16(19)22-3/h4-9,12H,1-3H3/t12-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.904 kcal/mol

Physical Properties
Molecular Weight: 316.309 g/mol	logS: -3.6963	SlogP: 1.8132	Reactive groups: 0

Topological Properties
Globularity: 0.117845	Sterimol/B1: 2.31389	Sterimol/B2: 3.8526	Sterimol/B3: 5.39642
Sterimol/B4: 5.78646	Sterimol/L: 16.7602

Surface and Volume Properties
Accessible surface: 536.206	Positive charged surface: 403.034	Negative charged surface: 133.172	Volume: 292.125
Hydrophobic surface: 421.828	Hydrophilic surface: 114.378

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.