MMsINC Database Search


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MMsINC code: MMs02678167

Type: Neutral
Formula: C₂₀H₂₂O₄

SMILES:

O(C(=O)c1ccc(cc1)CCCc1ccc(cc1)CC(OC)=O)C

InChI:

InChI=1/C20H22O4/c1-23-19(21)14-17-8-6-15(7-9-17)4-3-5-16-10-12-18(13-11-16)20(22)24-2/h6-13H,3-5,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5491 kcal/mol

Physical Properties
Molecular Weight: 326.392 g/mol	logS: -5.21633	SlogP: 3.36391	Reactive groups: 1

Topological Properties
Globularity: 0.0460955	Sterimol/B1: 3.66144	Sterimol/B2: 3.77693	Sterimol/B3: 3.77972
Sterimol/B4: 5.12079	Sterimol/L: 21.9726

Surface and Volume Properties
Accessible surface: 638.389	Positive charged surface: 451.981	Negative charged surface: 186.408	Volume: 330.75
Hydrophobic surface: 558.41	Hydrophilic surface: 79.979

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.