MMsINC Database Search


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MMsINC code: MMs01705622

Type: Neutral
Formula: C₁₉H₂₁NO₅

SMILES:

O(CC)c1ccccc1C(=O)NCc1cc(C(OC)=O)c(OC)cc1

InChI:

InChI=1/C19H21NO5/c1-4-25-17-8-6-5-7-14(17)18(21)20-12-13-9-10-16(23-2)15(11-13)19(22)24-3/h5-11H,4,12H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9081 kcal/mol

Physical Properties
Molecular Weight: 343.379 g/mol	logS: -4.10861	SlogP: 3.0769	Reactive groups: 0

Topological Properties
Globularity: 0.120184	Sterimol/B1: 2.09374	Sterimol/B2: 5.11037	Sterimol/B3: 5.73289
Sterimol/B4: 7.74473	Sterimol/L: 17.7248

Surface and Volume Properties
Accessible surface: 639.281	Positive charged surface: 465.458	Negative charged surface: 173.823	Volume: 331.75
Hydrophobic surface: 536.295	Hydrophilic surface: 102.986

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.