MMsINC Database Search


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MMsINC code: MMs02276608

Type: Neutral
Formula: C₁₅H₁₆O₇

SMILES:

O1c2c(C=CC1=O)c(OCC(O)C(O)(C)C)c1OCOc1c2

InChI:

InChI=1/C15H16O7/c1-15(2,18)11(16)6-19-13-8-3-4-12(17)22-9(8)5-10-14(13)21-7-20-10/h3-5,11,16,18H,6-7H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.687 kcal/mol

Physical Properties
Molecular Weight: 308.286 g/mol	logS: -3.02582	SlogP: 0.8581	Reactive groups: 0

Topological Properties
Globularity: 0.0637729	Sterimol/B1: 2.70035	Sterimol/B2: 3.59794	Sterimol/B3: 6.01376
Sterimol/B4: 6.015	Sterimol/L: 13.5408

Surface and Volume Properties
Accessible surface: 512.676	Positive charged surface: 321.359	Negative charged surface: 191.316	Volume: 268.125
Hydrophobic surface: 288.305	Hydrophilic surface: 224.371

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.