MMsINC Database Search


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MMsINC code: MMs00706129

Type: Neutral
Formula: C₁₅H₁₈N₂O₅

SMILES:

O1CCCC1CNC(=O)C(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C15H18N2O5/c1-21-15(20)11-6-2-3-7-12(11)17-14(19)13(18)16-9-10-5-4-8-22-10/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,16,18)(H,17,19)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7377 kcal/mol

Physical Properties
Molecular Weight: 306.318 g/mol	logS: -2.83629	SlogP: 0.7069	Reactive groups: 0

Topological Properties
Globularity: 0.0372609	Sterimol/B1: 1.969	Sterimol/B2: 3.53563	Sterimol/B3: 3.81352
Sterimol/B4: 8.85086	Sterimol/L: 16.7631

Surface and Volume Properties
Accessible surface: 568.654	Positive charged surface: 411.741	Negative charged surface: 156.913	Volume: 281
Hydrophobic surface: 443.931	Hydrophilic surface: 124.723

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.