MMsINC Database Search


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MMsINC code: MMs01841439

Type: Neutral
Formula: C₂₆H₂₄O₄

SMILES:

O1c2c(C(C)=C(Cc3ccccc3)C1=O)c(OCc1ccc(OC)cc1)cc(c2)C

InChI:

InChI=1/C26H24O4/c1-17-13-23(29-16-20-9-11-21(28-3)12-10-20)25-18(2)22(26(27)30-24(25)14-17)15-19-7-5-4-6-8-19/h4-14H,15-16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.099 kcal/mol

Physical Properties
Molecular Weight: 400.474 g/mol	logS: -7.28294	SlogP: 5.78419	Reactive groups: 0

Topological Properties
Globularity: 0.101706	Sterimol/B1: 2.14118	Sterimol/B2: 2.86441	Sterimol/B3: 5.01255
Sterimol/B4: 11.7683	Sterimol/L: 16.4674

Surface and Volume Properties
Accessible surface: 684.979	Positive charged surface: 438.184	Negative charged surface: 246.795	Volume: 396.75
Hydrophobic surface: 620.439	Hydrophilic surface: 64.54

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.