MMsINC Database Search


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MMsINC code: MMs01000992

Type: Tautomer
Formula: C₂₄H₂₀O₃

SMILES:

O1c2c(cccc2)C(c2c1cccc2)/C(=C(\O)/C)/C(=O)c1ccc(cc1)C

InChI:

InChI=1/C24H20O3/c1-15-11-13-17(14-12-15)24(26)22(16(2)25)23-18-7-3-5-9-20(18)27-21-10-6-4-8-19(21)23/h3-14,23,25H,1-2H3/b22-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.892 kcal/mol

Physical Properties
Molecular Weight: 356.421 g/mol	logS: -6.38134	SlogP: 5.94752	Reactive groups: 1

Topological Properties
Globularity: 0.303952	Sterimol/B1: 3.63456	Sterimol/B2: 5.32447	Sterimol/B3: 5.86909
Sterimol/B4: 6.24888	Sterimol/L: 14.7889

Surface and Volume Properties
Accessible surface: 578.303	Positive charged surface: 324.691	Negative charged surface: 253.612	Volume: 351.25
Hydrophobic surface: 527.95	Hydrophilic surface: 50.353

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1

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Parent related molecule:

MMs01000991
CHEMDIV-ZINC06721453