MMsINC Database Search


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MMsINC code: MMs03138942

Type: Neutral
Formula: C₁₄H₁₈N₂O₄

SMILES:

O(C(=O)CNC(=O)CNC(=O)CCc1ccccc1)C

InChI:

InChI=1/C14H18N2O4/c1-20-14(19)10-16-13(18)9-15-12(17)8-7-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,15,17)(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1973 kcal/mol

Physical Properties
Molecular Weight: 278.308 g/mol	logS: -2.05514	SlogP: 0.02457	Reactive groups: 1

Topological Properties
Globularity: 0.0300733	Sterimol/B1: 3.06821	Sterimol/B2: 3.62326	Sterimol/B3: 3.62557
Sterimol/B4: 3.87524	Sterimol/L: 20.622

Surface and Volume Properties
Accessible surface: 559.48	Positive charged surface: 383.334	Negative charged surface: 176.146	Volume: 268.875
Hydrophobic surface: 405.6	Hydrophilic surface: 153.88

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.