MMsINC Database Search


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MMsINC code: MMs02580400

Type: Neutral
Formula: C₂₇H₂₀O₄

SMILES:

O1c2c(cc(OCc3c4c(ccc3)cccc4)cc2)C(=O)C=C1c1ccc(OC)cc1

InChI:

InChI=1/C27H20O4/c1-29-21-11-9-19(10-12-21)27-16-25(28)24-15-22(13-14-26(24)31-27)30-17-20-7-4-6-18-5-2-3-8-23(18)20/h2-16H,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.52 kcal/mol

Physical Properties
Molecular Weight: 408.453 g/mol	logS: -8.29503	SlogP: 6.31	Reactive groups: 1

Topological Properties
Globularity: 0.00168942	Sterimol/B1: 2.37425	Sterimol/B2: 2.37815	Sterimol/B3: 4.68534
Sterimol/B4: 5.5653	Sterimol/L: 23.4453

Surface and Volume Properties
Accessible surface: 698.212	Positive charged surface: 387.125	Negative charged surface: 300.016	Volume: 394.125
Hydrophobic surface: 641.001	Hydrophilic surface: 57.211

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: 0

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Ions/Tautomers related molecules: no related molecules available.