MMsINC Database Search


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MMsINC code: MMs03422928

Type: Neutral
Formula: C₂₄H₂₀O₅

SMILES:

O1C2=CC(=O)C=CC2=C(c2c1cc(OCC)cc2)c1ccccc1C(OCC)=O

InChI:

InChI=1/C24H20O5/c1-3-27-16-10-12-20-22(14-16)29-21-13-15(25)9-11-19(21)23(20)17-7-5-6-8-18(17)24(26)28-4-2/h5-14H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.538 kcal/mol

Physical Properties
Molecular Weight: 388.419 g/mol	logS: -6.81468	SlogP: 4.29639	Reactive groups: 1

Topological Properties
Globularity: 0.269535	Sterimol/B1: 4.03088	Sterimol/B2: 4.64544	Sterimol/B3: 7.10067
Sterimol/B4: 7.98347	Sterimol/L: 15.9762

Surface and Volume Properties
Accessible surface: 659.096	Positive charged surface: 412.916	Negative charged surface: 243.466	Volume: 367.125
Hydrophobic surface: 543.355	Hydrophilic surface: 115.741

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.