MMsINC Database Search


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MMsINC code: MMs02300010

Type: Neutral
Formula: C₁₇H₁₆O₅

SMILES:

O1CC(Cc2ccc(O)cc2)C(=O)c2c1cc(OC)cc2O

InChI:

InChI=1/C17H16O5/c1-21-13-7-14(19)16-15(8-13)22-9-11(17(16)20)6-10-2-4-12(18)5-3-10/h2-5,7-8,11,18-19H,6,9H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1574 kcal/mol

Physical Properties
Molecular Weight: 300.31 g/mol	logS: -2.80134	SlogP: 2.54037	Reactive groups: 0

Topological Properties
Globularity: 0.0613229	Sterimol/B1: 2.3501	Sterimol/B2: 3.18247	Sterimol/B3: 4.33015
Sterimol/B4: 6.62364	Sterimol/L: 15.5203

Surface and Volume Properties
Accessible surface: 510.851	Positive charged surface: 345.22	Negative charged surface: 165.631	Volume: 277
Hydrophobic surface: 382.024	Hydrophilic surface: 128.827

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.