MMsINC Database Search


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MMsINC code: MMs00031889

Type: Neutral
Formula: C₁₅H₁₈N₂O₅

SMILES:

O1C2C(OCC2O)C(NC(=O)Nc2ccc(cc2)C(=O)C)C1

InChI:

InChI=1/C15H18N2O5/c1-8(18)9-2-4-10(5-3-9)16-15(20)17-11-6-21-14-12(19)7-22-13(11)14/h2-5,11-14,19H,6-7H2,1H3,(H2,16,17,20)/t11-,12+,13+,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5343 kcal/mol

Physical Properties
Molecular Weight: 306.318 g/mol	logS: -2.12088	SlogP: 0.5378	Reactive groups: 0

Topological Properties
Globularity: 0.0317099	Sterimol/B1: 3.41072	Sterimol/B2: 3.44292	Sterimol/B3: 3.90645
Sterimol/B4: 3.93579	Sterimol/L: 18.8123

Surface and Volume Properties
Accessible surface: 549.158	Positive charged surface: 380.02	Negative charged surface: 169.138	Volume: 279
Hydrophobic surface: 366.918	Hydrophilic surface: 182.24

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.