MMsINC Database Search


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MMsINC code: MMs00613881

Type: Neutral
Formula: C₂₃H₁₈O₃

SMILES:

O1C(=C\C(=C/c2cc(OC)ccc2)\C1=O)c1cc2c(cc(cc2)C)cc1

InChI:

InChI=1/C23H18O3/c1-15-6-7-18-13-19(9-8-17(18)10-15)22-14-20(23(24)26-22)11-16-4-3-5-21(12-16)25-2/h3-14H,1-2H3/b20-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.956 kcal/mol

Physical Properties
Molecular Weight: 342.394 g/mol	logS: -7.49252	SlogP: 5.13812	Reactive groups: 0

Topological Properties
Globularity: 0.011663	Sterimol/B1: 2.66264	Sterimol/B2: 3.25816	Sterimol/B3: 4.04279
Sterimol/B4: 4.3934	Sterimol/L: 21.4945

Surface and Volume Properties
Accessible surface: 615.04	Positive charged surface: 364.286	Negative charged surface: 239.688	Volume: 337.375
Hydrophobic surface: 561.976	Hydrophilic surface: 53.064

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: 1

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Ions/Tautomers related molecules: no related molecules available.