MMsINC Database Search


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MMsINC code: MMs03133798

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)=109.489 kcal/mol

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

Topological Properties
Globularity: 0.0788215	Sterimol/B1: 2.52603	Sterimol/B2: 3.16032	Sterimol/B3: 4.34846
Sterimol/B4: 6.06116	Sterimol/L: 14.4077

Surface and Volume Properties
Accessible surface: 532.049	Positive charged surface: 346.837	Negative charged surface: 185.212	Volume: 266.125
Hydrophobic surface: 321.319	Hydrophilic surface: 210.73

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.