MMsINC Database Search


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MMsINC code: MMs02286737

Type: Neutral
Formula: C₁₉H₂₀O₄

SMILES:

O(C(=O)c1ccccc1CC(Cc1ccccc1)C(OC)=O)C

InChI:

InChI=1/C19H20O4/c1-22-18(20)16(12-14-8-4-3-5-9-14)13-15-10-6-7-11-17(15)19(21)23-2/h3-11,16H,12-13H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7107 kcal/mol

Physical Properties
Molecular Weight: 312.365 g/mol	logS: -3.79566	SlogP: 3.04754	Reactive groups: 0

Topological Properties
Globularity: 0.16068	Sterimol/B1: 2.13559	Sterimol/B2: 3.41942	Sterimol/B3: 4.54251
Sterimol/B4: 9.01958	Sterimol/L: 13.8547

Surface and Volume Properties
Accessible surface: 556.204	Positive charged surface: 381.593	Negative charged surface: 174.611	Volume: 311
Hydrophobic surface: 519.095	Hydrophilic surface: 37.109

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.