MMsINC Database Search


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MMsINC code: MMs02866936

Type: Neutral
Formula: C₂₀H₂₀O₄

SMILES:

O(C(=O)C(C(=C(c1ccccc1)c1ccccc1)C(OC)=O)C)C

InChI:

InChI=1/C20H20O4/c1-14(19(21)23-2)17(20(22)24-3)18(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-14H,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6464 kcal/mol

Physical Properties
Molecular Weight: 324.376 g/mol	logS: -4.55137	SlogP: 3.28789	Reactive groups: 0

Topological Properties
Globularity: 0.250551	Sterimol/B1: 2.23928	Sterimol/B2: 5.93866	Sterimol/B3: 5.94133
Sterimol/B4: 6.97033	Sterimol/L: 13.9838

Surface and Volume Properties
Accessible surface: 576.587	Positive charged surface: 403.537	Negative charged surface: 173.05	Volume: 322.75
Hydrophobic surface: 528.934	Hydrophilic surface: 47.653

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.