MMsINC Database Search


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MMsINC code: MMs00498522

Type: Neutral
Formula: C₁₄H₁₈N₂O₄

SMILES:

O1CCCC1CNC(=O)c1ccc(NC(OC)=O)cc1

InChI:

InChI=1/C14H18N2O4/c1-19-14(18)16-11-6-4-10(5-7-11)13(17)15-9-12-3-2-8-20-12/h4-7,12H,2-3,8-9H2,1H3,(H,15,17)(H,16,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2706 kcal/mol

Physical Properties
Molecular Weight: 278.308 g/mol	logS: -2.50494	SlogP: 1.7737	Reactive groups: 0

Topological Properties
Globularity: 0.0191485	Sterimol/B1: 2.21234	Sterimol/B2: 2.71515	Sterimol/B3: 2.99264
Sterimol/B4: 7.08062	Sterimol/L: 17.7143

Surface and Volume Properties
Accessible surface: 538.326	Positive charged surface: 395.193	Negative charged surface: 143.133	Volume: 263.625
Hydrophobic surface: 419.837	Hydrophilic surface: 118.489

Pharmacophoric Properties
Hydrogen bond donors: 2	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.