MMsINC Database Search


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MMsINC code: MMs02853810

Type: Neutral
Formula: C₂₀H₂₀O₄

SMILES:

O(C(=O)\C=C\c1ccccc1)c1ccccc1C(OCC(C)C)=O

InChI:

InChI=1/C20H20O4/c1-15(2)14-23-20(22)17-10-6-7-11-18(17)24-19(21)13-12-16-8-4-3-5-9-16/h3-13,15H,14H2,1-2H3/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9804 kcal/mol

Physical Properties
Molecular Weight: 324.376 g/mol	logS: -5.11724	SlogP: 4.1182	Reactive groups: 0

Topological Properties
Globularity: 0.0576205	Sterimol/B1: 1.969	Sterimol/B2: 3.40417	Sterimol/B3: 4.296
Sterimol/B4: 11.1466	Sterimol/L: 16.7748

Surface and Volume Properties
Accessible surface: 626.935	Positive charged surface: 364.42	Negative charged surface: 262.516	Volume: 324.5
Hydrophobic surface: 532.275	Hydrophilic surface: 94.66

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.