MMsINC Database Search


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MMsINC code: MMs02248568

Type: Neutral
Formula: C₁₉H₂₀O₅

SMILES:

O(C(=O)c1ccccc1)c1ccc(cc1OC)CCCCC(O)=O

InChI:

InChI=1/C19H20O5/c1-23-17-13-14(7-5-6-10-18(20)21)11-12-16(17)24-19(22)15-8-3-2-4-9-15/h2-4,8-9,11-13H,5-7,10H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6715 kcal/mol

Physical Properties
Molecular Weight: 328.364 g/mol	logS: -4.49255	SlogP: 3.71177	Reactive groups: 0

Topological Properties
Globularity: 0.0473065	Sterimol/B1: 2.29898	Sterimol/B2: 3.73587	Sterimol/B3: 3.93359
Sterimol/B4: 7.21687	Sterimol/L: 20.8671

Surface and Volume Properties
Accessible surface: 627.543	Positive charged surface: 403.462	Negative charged surface: 224.081	Volume: 318.5
Hydrophobic surface: 495.07	Hydrophilic surface: 132.473

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02248569
NCID-ZINC01594188