MMsINC Database Search


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MMsINC code: MMs00017834

Type: Neutral
Formula: C₁₅H₁₆O₇

SMILES:

O1CC(O)C(O)C(O)C1Oc1cc2OC(=O)C=C(c2cc1)C

InChI:

InChI=1/C15H16O7/c1-7-4-12(17)22-11-5-8(2-3-9(7)11)21-15-14(19)13(18)10(16)6-20-15/h2-5,10,13-16,18-19H,6H2,1H3/t10-,13+,14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.8 kcal/mol

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

Topological Properties
Globularity: 0.0349712	Sterimol/B1: 2.13886	Sterimol/B2: 2.55031	Sterimol/B3: 3.52652
Sterimol/B4: 6.3263	Sterimol/L: 15.5848

Surface and Volume Properties
Accessible surface: 514.943	Positive charged surface: 319.926	Negative charged surface: 195.017	Volume: 265.875
Hydrophobic surface: 305.194	Hydrophilic surface: 209.749

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: no related molecules available.