MMsINC Database Search


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MMsINC code: MMs01492283

Type: Neutral
Formula: C₁₇H₁₆N₂O₅

SMILES:

O=C1N(CC=C)C(=O)c2c1cc(cc2)C(OCC(=O)NC1CC1)=O

InChI:

InChI=1/C17H16N2O5/c1-2-7-19-15(21)12-6-3-10(8-13(12)16(19)22)17(23)24-9-14(20)18-11-4-5-11/h2-3,6,8,11H,1,4-5,7,9H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9444 kcal/mol

Physical Properties
Molecular Weight: 328.324 g/mol	logS: -3.53764	SlogP: 0.904	Reactive groups: 0

Topological Properties
Globularity: 0.0189769	Sterimol/B1: 2.47145	Sterimol/B2: 2.96216	Sterimol/B3: 3.8607
Sterimol/B4: 5.2702	Sterimol/L: 20.1484

Surface and Volume Properties
Accessible surface: 604.207	Positive charged surface: 357.237	Negative charged surface: 246.97	Volume: 303.5
Hydrophobic surface: 336.63	Hydrophilic surface: 267.577

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.