MMsINC Database Search


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MMsINC code: MMs00845057

Type: Neutral
Formula: C₁₉H₂₀O₄

SMILES:

O(C(=O)C)c1ccc(cc1)-c1cc(ccc1)C(OC(CC)C)=O

InChI:

InChI=1/C19H20O4/c1-4-13(2)22-19(21)17-7-5-6-16(12-17)15-8-10-18(11-9-15)23-14(3)20/h5-13H,4H2,1-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1554 kcal/mol

Physical Properties
Molecular Weight: 312.365 g/mol	logS: -5.4027	SlogP: 4.2342	Reactive groups: 0

Topological Properties
Globularity: 0.0366796	Sterimol/B1: 2.14895	Sterimol/B2: 4.06475	Sterimol/B3: 5.07815
Sterimol/B4: 5.46973	Sterimol/L: 19.0258

Surface and Volume Properties
Accessible surface: 613.915	Positive charged surface: 341.317	Negative charged surface: 259.624	Volume: 312
Hydrophobic surface: 499.99	Hydrophilic surface: 113.925

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.