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MMsINC code: MMs02630823

Type: Neutral
Formula: C₁₅H₁₆O₇

SMILES:

O1C(CO)C(O)C(O)C1Oc1cc2OC(=O)C=C(c2cc1)C

InChI:

InChI=1/C15H16O7/c1-7-4-12(17)21-10-5-8(2-3-9(7)10)20-15-14(19)13(18)11(6-16)22-15/h2-5,11,13-16,18-19H,6H2,1H3/t11-,13-,14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.402 kcal/mol

Physical Properties
Molecular Weight: 308.286 g/mol	logS: -2.71637	SlogP: -0.1733	Reactive groups: 0

Topological Properties
Globularity: 0.0734581	Sterimol/B1: 2.51872	Sterimol/B2: 3.20586	Sterimol/B3: 4.49283
Sterimol/B4: 5.97947	Sterimol/L: 14.863

Surface and Volume Properties
Accessible surface: 530.679	Positive charged surface: 335.444	Negative charged surface: 195.235	Volume: 267.625
Hydrophobic surface: 312.615	Hydrophilic surface: 218.064

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

MMs02630824
PUBCHEM-ZINC00057415