MMsINC Database Search


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MMsINC code: MMs01591454

Type: Neutral
Formula: C₂₁H₂₀O₄

SMILES:

O(CC)c1cc(ccc1OCC#C)\C=C\C(=O)c1ccc(OC)cc1

InChI:

InChI=1/C21H20O4/c1-4-14-25-20-13-7-16(15-21(20)24-5-2)6-12-19(22)17-8-10-18(23-3)11-9-17/h1,6-13,15H,5,14H2,2-3H3/b12-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.665 kcal/mol

Physical Properties
Molecular Weight: 336.387 g/mol	logS: -5.36051	SlogP: 4.00201	Reactive groups: 1

Topological Properties
Globularity: 0.00588817	Sterimol/B1: 2.37692	Sterimol/B2: 2.37711	Sterimol/B3: 2.57352
Sterimol/B4: 9.34405	Sterimol/L: 19.1361

Surface and Volume Properties
Accessible surface: 658.848	Positive charged surface: 379.351	Negative charged surface: 279.497	Volume: 340.375
Hydrophobic surface: 549.725	Hydrophilic surface: 109.123

Pharmacophoric Properties
Hydrogen bond donors: 0	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.