MMsINC Database Search


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MMsINC code: MMs03167065

Type: Neutral
Formula: C₁₄H₁₈N₂O₄

SMILES:

O(C(=O)C(NC(=O)CNC(=O)C)Cc1ccccc1)C

InChI:

InChI=1/C14H18N2O4/c1-10(17)15-9-13(18)16-12(14(19)20-2)8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,15,17)(H,16,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4374 kcal/mol

Physical Properties
Molecular Weight: 278.308 g/mol	logS: -2.18058	SlogP: 0.02297	Reactive groups: 0

Topological Properties
Globularity: 0.106731	Sterimol/B1: 2.95141	Sterimol/B2: 4.17165	Sterimol/B3: 6.27629
Sterimol/B4: 6.69739	Sterimol/L: 13.4379

Surface and Volume Properties
Accessible surface: 538.009	Positive charged surface: 355.765	Negative charged surface: 182.244	Volume: 270.25
Hydrophobic surface: 415.543	Hydrophilic surface: 122.466

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.