MMsINC Database Search


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MMsINC code: MMs00733946

Type: Ionized
Formula: C₂₀H₁₇N₂O₅-

SMILES:

O=C1N(CCC(=O)[O-])C(=O)c2c1cc(NC(=O)c1cc(C)c(cc1)C)cc2

InChI:

InChI=1/C20H18N2O5/c1-11-3-4-13(9-12(11)2)18(25)21-14-5-6-15-16(10-14)20(27)22(19(15)26)8-7-17(23)24/h3-6,9-10H,7-8H2,1-2H3,(H,21,25)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6832 kcal/mol

Physical Properties
Molecular Weight: 365.365 g/mol	logS: -4.99077	SlogP: 1.29174	Reactive groups: 0

Topological Properties
Globularity: 0.020128	Sterimol/B1: 2.95555	Sterimol/B2: 3.13055	Sterimol/B3: 4.5727
Sterimol/B4: 4.91921	Sterimol/L: 19.906

Surface and Volume Properties
Accessible surface: 621.884	Positive charged surface: 326.696	Negative charged surface: 295.188	Volume: 335.25
Hydrophobic surface: 409.775	Hydrophilic surface: 212.109

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

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Parent related molecule:

MMs00733945
CHEMBRIDGE-ZINC02881183