MMsINC Database Search


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MMsINC code: MMs00633048

Type: Neutral
Formula: C₂₀H₁₈O₅

SMILES:

O1c2c(C(=CC1=O)C)c(OCc1ccc(cc1)C(OC)=O)cc(c2)C

InChI:

InChI=1/C20H18O5/c1-12-8-16(19-13(2)10-18(21)25-17(19)9-12)24-11-14-4-6-15(7-5-14)20(22)23-3/h4-10H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.623 kcal/mol

Physical Properties
Molecular Weight: 338.359 g/mol	logS: -5.77533	SlogP: 3.94932	Reactive groups: 0

Topological Properties
Globularity: 0.0460377	Sterimol/B1: 2.19006	Sterimol/B2: 3.28131	Sterimol/B3: 4.08401
Sterimol/B4: 8.801	Sterimol/L: 17.1511

Surface and Volume Properties
Accessible surface: 590.147	Positive charged surface: 372.288	Negative charged surface: 217.859	Volume: 321.125
Hydrophobic surface: 480.323	Hydrophilic surface: 109.824

Pharmacophoric Properties
Hydrogen bond donors: 0	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.