MMsINC Database Search


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MMsINC code: MMs02912790

Type: Neutral
Formula: C₁₆H₁₈N₂O₄

SMILES:

O=C1N(C(=O)CC1NCC=C)c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C16H18N2O4/c1-3-9-17-13-10-14(19)18(15(13)20)12-7-5-11(6-8-12)16(21)22-4-2/h3,5-8,13,17H,1,4,9-10H2,2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0219 kcal/mol

Physical Properties
Molecular Weight: 302.33 g/mol	logS: -2.87116	SlogP: 1.2708	Reactive groups: 0

Topological Properties
Globularity: 0.0328823	Sterimol/B1: 2.52524	Sterimol/B2: 4.04747	Sterimol/B3: 4.19846
Sterimol/B4: 4.35612	Sterimol/L: 19.7048

Surface and Volume Properties
Accessible surface: 575.307	Positive charged surface: 355.045	Negative charged surface: 220.262	Volume: 289.875
Hydrophobic surface: 373.898	Hydrophilic surface: 201.409

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.