MMsINC Database Search


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MMsINC code: MMs01441232

Type: Neutral
Formula: C₂₀H₁₉NO₅

SMILES:

O1c2cc(ccc2OC1)\C=C\C(OCC(=O)N(CC)c1ccccc1)=O

InChI:

InChI=1/C20H19NO5/c1-2-21(16-6-4-3-5-7-16)19(22)13-24-20(23)11-9-15-8-10-17-18(12-15)26-14-25-17/h3-12H,2,13-14H2,1H3/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.795 kcal/mol

Physical Properties
Molecular Weight: 353.374 g/mol	logS: -4.44518	SlogP: 3.0248	Reactive groups: 0

Topological Properties
Globularity: 0.0255531	Sterimol/B1: 2.55348	Sterimol/B2: 2.61911	Sterimol/B3: 4.60639
Sterimol/B4: 6.92457	Sterimol/L: 20.9836

Surface and Volume Properties
Accessible surface: 638.131	Positive charged surface: 376.775	Negative charged surface: 261.356	Volume: 335.5
Hydrophobic surface: 487.294	Hydrophilic surface: 150.837

Pharmacophoric Properties
Hydrogen bond donors: 0	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.