MMsINC Database Search


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MMsINC code: MMs02756286

Type: Neutral
Formula: C₂₁H₁₆O₃

SMILES:

O1C\C(=C\c2ccc(OC)cc2)\C(=O)c2c3c(ccc12)cccc3

InChI:

InChI=1/C21H16O3/c1-23-17-9-6-14(7-10-17)12-16-13-24-19-11-8-15-4-2-3-5-18(15)20(19)21(16)22/h2-12H,13H2,1H3/b16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.021 kcal/mol

Physical Properties
Molecular Weight: 316.356 g/mol	logS: -6.10058	SlogP: 4.5071	Reactive groups: 1

Topological Properties
Globularity: 0.0358451	Sterimol/B1: 2.75156	Sterimol/B2: 3.17351	Sterimol/B3: 3.8833
Sterimol/B4: 7.46536	Sterimol/L: 15.2671

Surface and Volume Properties
Accessible surface: 544.371	Positive charged surface: 336.589	Negative charged surface: 198.372	Volume: 304.875
Hydrophobic surface: 493.761	Hydrophilic surface: 50.61

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.