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MMsINC code: MMs01875653

Type: Neutral
Formula: C₁₇H₁₆O₆

SMILES:

Oc1c(cc(cc1C(O)=O)C)Cc1cc(cc(C(O)=O)c1O)C

InChI:

InChI=1/C17H16O6/c1-8-3-10(14(18)12(5-8)16(20)21)7-11-4-9(2)6-13(15(11)19)17(22)23/h3-6,18-19H,7H2,1-2H3,(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1003 kcal/mol

Physical Properties
Molecular Weight: 316.309 g/mol	logS: -3.35055	SlogP: 2.70181	Reactive groups: 0

Topological Properties
Globularity: 0.139475	Sterimol/B1: 2.20907	Sterimol/B2: 2.92792	Sterimol/B3: 4.43116
Sterimol/B4: 7.80879	Sterimol/L: 12.9802

Surface and Volume Properties
Accessible surface: 536.104	Positive charged surface: 342.407	Negative charged surface: 193.698	Volume: 286.125
Hydrophobic surface: 303.162	Hydrophilic surface: 232.942

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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

MMs01875654
IBS-ZINC04028828