MMsINC Database Search


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MMsINC code: MMs01874485

Type: Neutral
Formula: C₂₇H₂₀O₄

SMILES:

O1c2c(-c3c(cccc3)C1=O)c(OCc1ccccc1)cc(OCc1ccccc1)c2

InChI:

InChI=1/C27H20O4/c28-27-23-14-8-7-13-22(23)26-24(30-18-20-11-5-2-6-12-20)15-21(16-25(26)31-27)29-17-19-9-3-1-4-10-19/h1-16H,17-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.421 kcal/mol

Physical Properties
Molecular Weight: 408.453 g/mol	logS: -8.32812	SlogP: 6.577	Reactive groups: 0

Topological Properties
Globularity: 0.0551138	Sterimol/B1: 3.68041	Sterimol/B2: 3.69769	Sterimol/B3: 4.35958
Sterimol/B4: 8.76871	Sterimol/L: 17.9028

Surface and Volume Properties
Accessible surface: 700.441	Positive charged surface: 375.701	Negative charged surface: 314.491	Volume: 394.625
Hydrophobic surface: 625.165	Hydrophilic surface: 75.276

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.