MMsINC Database Search


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MMsINC code: MMs02571471

Type: Neutral
Formula: C₂₇H₂₀O₃

SMILES:

O1c2c(cc(cc2)C)C(=O)C(OCc2c3c(ccc2)cccc3)=C1c1ccccc1

InChI:

InChI=1/C27H20O3/c1-18-14-15-24-23(16-18)25(28)27(26(30-24)20-9-3-2-4-10-20)29-17-21-12-7-11-19-8-5-6-13-22(19)21/h2-16H,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.199 kcal/mol

Physical Properties
Molecular Weight: 392.454 g/mol	logS: -8.7546	SlogP: 6.57532	Reactive groups: 1

Topological Properties
Globularity: 0.115797	Sterimol/B1: 2.13649	Sterimol/B2: 4.63475	Sterimol/B3: 4.92067
Sterimol/B4: 9.23574	Sterimol/L: 17.5264

Surface and Volume Properties
Accessible surface: 669.604	Positive charged surface: 368.843	Negative charged surface: 289.659	Volume: 385.375
Hydrophobic surface: 634.569	Hydrophilic surface: 35.035

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.