MMsINC Database Search


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MMsINC code: MMs00004474

Type: Neutral
Formula: C₁₉H₂₀O₄

SMILES:

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

InChI:

InChI=1/C19H20O4/c1-13(20)22-17-9-5-15(6-10-17)19(3,4)16-7-11-18(12-8-16)23-14(2)21/h5-12H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.703 kcal/mol

Physical Properties
Molecular Weight: 312.365 g/mol	logS: -5.23874	SlogP: 3.8631	Reactive groups: 0

Topological Properties
Globularity: 0.0912561	Sterimol/B1: 2.51939	Sterimol/B2: 3.5729	Sterimol/B3: 3.66227
Sterimol/B4: 7.85981	Sterimol/L: 17.2653

Surface and Volume Properties
Accessible surface: 575.32	Positive charged surface: 340.178	Negative charged surface: 235.142	Volume: 311.25
Hydrophobic surface: 461.172	Hydrophilic surface: 114.148

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.