MMsINC Database Search


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MMsINC code: MMs03418924

Type: Neutral
Formula: C₂₀H₂₀O₄

SMILES:

Oc1cc(O)c(cc1CC=C(C)C)C(=O)\C=C\c1ccc(O)cc1

InChI:

InChI=1/C20H20O4/c1-13(2)3-7-15-11-17(20(24)12-19(15)23)18(22)10-6-14-4-8-16(21)9-5-14/h3-6,8-12,21,23-24H,7H2,1-2H3/b10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7501 kcal/mol

Physical Properties
Molecular Weight: 324.376 g/mol	logS: -4.69662	SlogP: 4.20817	Reactive groups: 1

Topological Properties
Globularity: 0.0389356	Sterimol/B1: 2.28176	Sterimol/B2: 3.16018	Sterimol/B3: 4.87981
Sterimol/B4: 8.03166	Sterimol/L: 16.8244

Surface and Volume Properties
Accessible surface: 596.271	Positive charged surface: 358.422	Negative charged surface: 237.85	Volume: 323.875
Hydrophobic surface: 433.499	Hydrophilic surface: 162.772

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.