MMsINC Database Search


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MMsINC code: MMs01321627

Type: Neutral
Formula: C₂₀H₁₉NO₅

SMILES:

O1CCOC=C1C(OCC(=O)NC(c1ccccc1)c1ccccc1)=O

InChI:

InChI=1/C20H19NO5/c22-18(14-26-20(23)17-13-24-11-12-25-17)21-19(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,13,19H,11-12,14H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9314 kcal/mol

Physical Properties
Molecular Weight: 353.374 g/mol	logS: -4.23576	SlogP: 2.4191	Reactive groups: 0

Topological Properties
Globularity: 0.0771812	Sterimol/B1: 2.11689	Sterimol/B2: 3.85448	Sterimol/B3: 4.29276
Sterimol/B4: 8.95581	Sterimol/L: 17.7451

Surface and Volume Properties
Accessible surface: 633.797	Positive charged surface: 378.071	Negative charged surface: 255.727	Volume: 336
Hydrophobic surface: 532.679	Hydrophilic surface: 101.118

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.