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MMsINC code: MMs02180252

Type: Neutral
Formula: C₁₉H₂₀O₅

SMILES:

OC=1CCCC(=O)C=1C(C1C(=O)CCCC1=O)c1ccccc1O

InChI:

InChI=1/C19H20O5/c20-12-6-2-1-5-11(12)17(18-13(21)7-3-8-14(18)22)19-15(23)9-4-10-16(19)24/h1-2,5-6,17-18,20,23H,3-4,7-10H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9619 kcal/mol

Physical Properties
Molecular Weight: 328.364 g/mol	logS: -2.10144	SlogP: 2.9792	Reactive groups: 1

Topological Properties
Globularity: 0.297912	Sterimol/B1: 2.53772	Sterimol/B2: 3.51226	Sterimol/B3: 5.98878
Sterimol/B4: 7.95922	Sterimol/L: 12.4044

Surface and Volume Properties
Accessible surface: 524.021	Positive charged surface: 348.603	Negative charged surface: 175.418	Volume: 302.875
Hydrophobic surface: 402.644	Hydrophilic surface: 121.377

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02180255
MDPI-ZINC03846748