MMsINC Database Search


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MMsINC code: MMs00297336

Type: Neutral
Formula: C₂₇H₂₂O₄

SMILES:

O1c2c(C=CC1(c1ccc(OC)cc1)c1ccc(OC)cc1)c1c(cc2O)cccc1

InChI:

InChI=1/C27H22O4/c1-29-21-11-7-19(8-12-21)27(20-9-13-22(30-2)14-10-20)16-15-24-23-6-4-3-5-18(23)17-25(28)26(24)31-27/h3-17,28H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.791 kcal/mol

Physical Properties
Molecular Weight: 410.469 g/mol	logS: -7.21597	SlogP: 6.2235	Reactive groups: 0

Topological Properties
Globularity: 0.177717	Sterimol/B1: 2.83777	Sterimol/B2: 3.9546	Sterimol/B3: 5.4355
Sterimol/B4: 9.86332	Sterimol/L: 18.2517

Surface and Volume Properties
Accessible surface: 662.492	Positive charged surface: 421.706	Negative charged surface: 231.865	Volume: 396.625
Hydrophobic surface: 597.958	Hydrophilic surface: 64.534

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.