MMsINC Database Search


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MMsINC code: MMs01369920

Type: Neutral
Formula: C₂₀H₂₀O₃

SMILES:

O1C\C(=C/c2ccc(OCCCC)cc2)\C(=O)c2c1cccc2

InChI:

InChI=1/C20H20O3/c1-2-3-12-22-17-10-8-15(9-11-17)13-16-14-23-19-7-5-4-6-18(19)20(16)21/h4-11,13H,2-3,12,14H2,1H3/b16-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5953 kcal/mol

Physical Properties
Molecular Weight: 308.377 g/mol	logS: -5.2669	SlogP: 4.5242	Reactive groups: 1

Topological Properties
Globularity: 0.0274874	Sterimol/B1: 3.10254	Sterimol/B2: 3.21063	Sterimol/B3: 3.26224
Sterimol/B4: 6.19717	Sterimol/L: 19.5824

Surface and Volume Properties
Accessible surface: 586.923	Positive charged surface: 368.575	Negative charged surface: 218.348	Volume: 310.75
Hydrophobic surface: 502.548	Hydrophilic surface: 84.375

Pharmacophoric Properties
Hydrogen bond donors: 0	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.