MMsINC Database Search


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MMsINC code: MMs03409272

Type: Neutral
Formula: C₂₀H₁₉NO₄

SMILES:

O=C1N(CCOC(=O)C(CC)c2ccccc2)C(=O)c2c1cccc2

InChI:

InChI=1/C20H19NO4/c1-2-15(14-8-4-3-5-9-14)20(24)25-13-12-21-18(22)16-10-6-7-11-17(16)19(21)23/h3-11,15H,2,12-13H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7624 kcal/mol

Physical Properties
Molecular Weight: 337.375 g/mol	logS: -4.88926	SlogP: 3.0196	Reactive groups: 0

Topological Properties
Globularity: 0.119451	Sterimol/B1: 2.57434	Sterimol/B2: 3.38156	Sterimol/B3: 5.77654
Sterimol/B4: 6.47045	Sterimol/L: 16.2223

Surface and Volume Properties
Accessible surface: 567.516	Positive charged surface: 347.979	Negative charged surface: 219.537	Volume: 325.125
Hydrophobic surface: 475.496	Hydrophilic surface: 92.02

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.