MMsINC Database Search


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MMsINC code: MMs03486745

Type: Neutral
Formula: C₂₀H₁₈O₄

SMILES:

o1c2c(cc(OC\C=C/c3ccccc3)cc2)c(C(OC)=O)c1C

InChI:

InChI=1/C20H18O4/c1-14-19(20(21)22-2)17-13-16(10-11-18(17)24-14)23-12-6-9-15-7-4-3-5-8-15/h3-11,13H,12H2,1-2H3/b9-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0918 kcal/mol

Physical Properties
Molecular Weight: 322.36 g/mol	logS: -5.84943	SlogP: 4.62002	Reactive groups: 0

Topological Properties
Globularity: 0.0455413	Sterimol/B1: 2.52411	Sterimol/B2: 3.62979	Sterimol/B3: 3.68212
Sterimol/B4: 6.97584	Sterimol/L: 16.6637

Surface and Volume Properties
Accessible surface: 601.072	Positive charged surface: 354.018	Negative charged surface: 241.523	Volume: 316.75
Hydrophobic surface: 529.818	Hydrophilic surface: 71.254

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.