MMsINC Database Search


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MMsINC code: MMs02672517

Type: Neutral
Formula: C₁₉H₂₂O₄

SMILES:

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

InChI:

InChI=1/C19H22O4/c1-4-23-19(20)13-18(14-5-9-16(21-2)10-6-14)15-7-11-17(22-3)12-8-15/h5-12,18H,4,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1848 kcal/mol

Physical Properties
Molecular Weight: 314.381 g/mol	logS: -3.78043	SlogP: 3.7889	Reactive groups: 1

Topological Properties
Globularity: 0.168137	Sterimol/B1: 2.4936	Sterimol/B2: 2.5157	Sterimol/B3: 5.5153
Sterimol/B4: 10.8179	Sterimol/L: 16.3945

Surface and Volume Properties
Accessible surface: 601.458	Positive charged surface: 439.746	Negative charged surface: 161.712	Volume: 317.25
Hydrophobic surface: 529.501	Hydrophilic surface: 71.957

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.