MMsINC Database Search


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MMsINC code: MMs03409267

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6699 kcal/mol

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

Topological Properties
Globularity: 0.140328	Sterimol/B1: 2.54494	Sterimol/B2: 3.5274	Sterimol/B3: 6.33007
Sterimol/B4: 6.35937	Sterimol/L: 16.191

Surface and Volume Properties
Accessible surface: 596.391	Positive charged surface: 362.447	Negative charged surface: 233.943	Volume: 327
Hydrophobic surface: 486.159	Hydrophilic surface: 110.232

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.