MMsINC Database Search


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MMsINC code: MMs03612231

Type: Neutral
Formula: C₂₁H₁₉NO₅

SMILES:

O1N=C(\C(=C/c2ccc(OC(=O)C)cc2)\C1=O)c1ccc(OCCC)cc1

InChI:

InChI=1/C21H19NO5/c1-3-12-25-17-10-6-16(7-11-17)20-19(21(24)27-22-20)13-15-4-8-18(9-5-15)26-14(2)23/h4-11,13H,3,12H2,1-2H3/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.336 kcal/mol

Physical Properties
Molecular Weight: 365.385 g/mol	logS: -5.98989	SlogP: 3.7452	Reactive groups: 0

Topological Properties
Globularity: 0.084301	Sterimol/B1: 2.71434	Sterimol/B2: 2.93513	Sterimol/B3: 4.3125
Sterimol/B4: 9.10449	Sterimol/L: 16.4202

Surface and Volume Properties
Accessible surface: 598.073	Positive charged surface: 350.582	Negative charged surface: 247.491	Volume: 341.875
Hydrophobic surface: 444.374	Hydrophilic surface: 153.699

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.