MMsINC Database Search


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MMsINC code: MMs02364914

Type: Neutral
Formula: C₁₆H₂₄N₂O₄

SMILES:

O(C(=O)N(CC)CC)c1cc(NC(OC(CC)C)=O)ccc1

InChI:

InChI=1/C16H24N2O4/c1-5-12(4)21-15(19)17-13-9-8-10-14(11-13)22-16(20)18(6-2)7-3/h8-12H,5-7H2,1-4H3,(H,17,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6172 kcal/mol

Physical Properties
Molecular Weight: 308.378 g/mol	logS: -3.25579	SlogP: 3.8742	Reactive groups: 0

Topological Properties
Globularity: 0.119608	Sterimol/B1: 2.43149	Sterimol/B2: 2.53691	Sterimol/B3: 6.0512
Sterimol/B4: 8.63686	Sterimol/L: 15.2068

Surface and Volume Properties
Accessible surface: 607.836	Positive charged surface: 420.486	Negative charged surface: 187.35	Volume: 311.625
Hydrophobic surface: 451.625	Hydrophilic surface: 156.211

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.