MMsINC Database Search


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MMsINC code: MMs02285486

Type: Neutral
Formula: C₂₁H₁₈O₄

SMILES:

Oc1cc(ccc1O)\C=C\C(OCCc1cc2c(cc1)cccc2)=O

InChI:

InChI=1/C21H18O4/c22-19-9-6-15(14-20(19)23)7-10-21(24)25-12-11-16-5-8-17-3-1-2-4-18(17)13-16/h1-10,13-14,22-23H,11-12H2/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0214 kcal/mol

Physical Properties
Molecular Weight: 334.371 g/mol	logS: -5.25578	SlogP: 4.05007	Reactive groups: 0

Topological Properties
Globularity: 0.0352931	Sterimol/B1: 3.01868	Sterimol/B2: 3.1403	Sterimol/B3: 3.68667
Sterimol/B4: 4.82035	Sterimol/L: 21.2968

Surface and Volume Properties
Accessible surface: 630.317	Positive charged surface: 348.128	Negative charged surface: 271.118	Volume: 323.75
Hydrophobic surface: 491.504	Hydrophilic surface: 138.813

Pharmacophoric Properties
Hydrogen bond donors: 2	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.