MMsINC Database Search


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MMsINC code: MMs00813348

Type: Neutral
Formula: C₂₀H₁₈O₄

SMILES:

O1C(=C\C(=C\c2cc(OC)c(O)cc2)\C1=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C20H18O4/c1-12-4-6-15(8-13(12)2)18-11-16(20(22)24-18)9-14-5-7-17(21)19(10-14)23-3/h4-11,21H,1-3H3/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.058 kcal/mol

Physical Properties
Molecular Weight: 322.36 g/mol	logS: -5.72661	SlogP: 3.99894	Reactive groups: 0

Topological Properties
Globularity: 0.0217608	Sterimol/B1: 2.9273	Sterimol/B2: 3.06181	Sterimol/B3: 3.36602
Sterimol/B4: 7.75748	Sterimol/L: 17.8123

Surface and Volume Properties
Accessible surface: 588.429	Positive charged surface: 361.061	Negative charged surface: 227.367	Volume: 314.25
Hydrophobic surface: 466.305	Hydrophilic surface: 122.124

Pharmacophoric Properties
Hydrogen bond donors: 1	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.