MMsINC Database Search


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MMsINC code: MMs00707356

Type: Neutral
Formula: C₂₆H₂₂O₅

SMILES:

O1c2c(ccc(OCc3ccc(cc3)C(OC)=O)c2)C(C)=C(Cc2ccccc2)C1=O

InChI:

InChI=1/C26H22O5/c1-17-22-13-12-21(30-16-19-8-10-20(11-9-19)25(27)29-2)15-24(22)31-26(28)23(17)14-18-6-4-3-5-7-18/h3-13,15H,14,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.44 kcal/mol

Physical Properties
Molecular Weight: 414.457 g/mol	logS: -7.14037	SlogP: 5.25377	Reactive groups: 0

Topological Properties
Globularity: 0.044378	Sterimol/B1: 2.12183	Sterimol/B2: 4.20152	Sterimol/B3: 4.39387
Sterimol/B4: 7.12301	Sterimol/L: 22.4079

Surface and Volume Properties
Accessible surface: 712.411	Positive charged surface: 421.865	Negative charged surface: 290.546	Volume: 398.125
Hydrophobic surface: 614.441	Hydrophilic surface: 97.97

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.