MMsINC Database Search


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MMsINC code: MMs00850001

Type: Neutral
Formula: C₁₇H₁₄O₅

SMILES:

O1C=C(Oc2ccc(OCC)cc2)C(=O)c2c1cc(O)cc2

InChI:

InChI=1/C17H14O5/c1-2-20-12-4-6-13(7-5-12)22-16-10-21-15-9-11(18)3-8-14(15)17(16)19/h3-10,18H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0506 kcal/mol

Physical Properties
Molecular Weight: 298.294 g/mol	logS: -4.31617	SlogP: 3.2864	Reactive groups: 1

Topological Properties
Globularity: 0.0414756	Sterimol/B1: 2.97128	Sterimol/B2: 3.56507	Sterimol/B3: 3.92991
Sterimol/B4: 5.62349	Sterimol/L: 17.4722

Surface and Volume Properties
Accessible surface: 541.557	Positive charged surface: 318.619	Negative charged surface: 222.939	Volume: 273.25
Hydrophobic surface: 415.739	Hydrophilic surface: 125.818

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.