MMsINC Database Search


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MMsINC code: MMs00667810

Type: Ionized
Formula: C₂₀H₁₇N₂O₅-

SMILES:

O=C1N(CCC(=O)[O-])C(=O)c2c1cc(NC(=O)CCc1ccccc1)cc2

InChI:

InChI=1/C20H18N2O5/c23-17(9-6-13-4-2-1-3-5-13)21-14-7-8-15-16(12-14)20(27)22(19(15)26)11-10-18(24)25/h1-5,7-8,12H,6,9-11H2,(H,21,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7884 kcal/mol

Physical Properties
Molecular Weight: 365.365 g/mol	logS: -3.98632	SlogP: 0.99387	Reactive groups: 0

Topological Properties
Globularity: 0.0316894	Sterimol/B1: 3.55517	Sterimol/B2: 3.85648	Sterimol/B3: 4.06472
Sterimol/B4: 5.25552	Sterimol/L: 21.2011

Surface and Volume Properties
Accessible surface: 635.787	Positive charged surface: 343.02	Negative charged surface: 292.767	Volume: 335.75
Hydrophobic surface: 416.697	Hydrophilic surface: 219.09

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00667809
CHEMBRIDGE-ZINC01133315