MMsINC Database Search


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MMsINC code: MMs02082942

Type: Neutral
Formula: C₁₅H₁₈N₂O₄

SMILES:

O(C(=O)c1ccc(NC(=O)C(=O)NC2CCCC2)cc1)C

InChI:

InChI=1/C15H18N2O4/c1-21-15(20)10-6-8-12(9-7-10)17-14(19)13(18)16-11-4-2-3-5-11/h6-9,11H,2-5H2,1H3,(H,16,18)(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7018 kcal/mol

Physical Properties
Molecular Weight: 290.319 g/mol	logS: -3.09719	SlogP: 1.4705	Reactive groups: 0

Topological Properties
Globularity: 0.0229794	Sterimol/B1: 2.65939	Sterimol/B2: 3.51039	Sterimol/B3: 3.5701
Sterimol/B4: 4.23977	Sterimol/L: 19.0009

Surface and Volume Properties
Accessible surface: 553.121	Positive charged surface: 384.612	Negative charged surface: 168.51	Volume: 276
Hydrophobic surface: 422.561	Hydrophilic surface: 130.56

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.