MMsINC Database Search


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MMsINC code: MMs00828131

Type: Neutral
Formula: C₂₇H₂₀O₃

SMILES:

O1C(=C\C(=C\c2c3c(ccc2OC)cccc3)\C1=O)c1cc2c(cc(cc2)C)cc1

InChI:

InChI=1/C27H20O3/c1-17-7-8-20-14-21(10-9-19(20)13-17)26-16-22(27(28)30-26)15-24-23-6-4-3-5-18(23)11-12-25(24)29-2/h3-16H,1-2H3/b22-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.553 kcal/mol

Physical Properties
Molecular Weight: 392.454 g/mol	logS: -9.3704	SlogP: 6.29132	Reactive groups: 0

Topological Properties
Globularity: 0.0729055	Sterimol/B1: 3.2143	Sterimol/B2: 3.50754	Sterimol/B3: 5.67954
Sterimol/B4: 6.82234	Sterimol/L: 19.4274

Surface and Volume Properties
Accessible surface: 669.313	Positive charged surface: 370.43	Negative charged surface: 276.384	Volume: 389
Hydrophobic surface: 602.328	Hydrophilic surface: 66.985

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.