MMsINC Database Search


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MMsINC code: MMs00594381

Type: Neutral
Formula: C₂₀H₁₈O₅

SMILES:

O1C=C(C(=O)c2c1cc(OC(C)C)cc2)c1cc2OCCOc2cc1

InChI:

InChI=1/C20H18O5/c1-12(2)25-14-4-5-15-18(10-14)24-11-16(20(15)21)13-3-6-17-19(9-13)23-8-7-22-17/h3-6,9-12H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.581 kcal/mol

Physical Properties
Molecular Weight: 338.359 g/mol	logS: -5.21368	SlogP: 3.8612	Reactive groups: 1

Topological Properties
Globularity: 0.025434	Sterimol/B1: 2.3496	Sterimol/B2: 2.39316	Sterimol/B3: 3.73342
Sterimol/B4: 6.31177	Sterimol/L: 19.2642

Surface and Volume Properties
Accessible surface: 591.104	Positive charged surface: 380.061	Negative charged surface: 211.043	Volume: 316.875
Hydrophobic surface: 491.321	Hydrophilic surface: 99.783

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.