MMsINC Database Search


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MMsINC code: MMs00656001

Type: Ionized
Formula: C₂₀H₁₇N₂O₅-

SMILES:

O=C1N(CCC)C(=O)c2c1cc(cc2)C(=O)Nc1ccc(cc1)CC(=O)[O-]

InChI:

InChI=1/C20H18N2O5/c1-2-9-22-19(26)15-8-5-13(11-16(15)20(22)27)18(25)21-14-6-3-12(4-7-14)10-17(23)24/h3-8,11H,2,9-10H2,1H3,(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)=52.2276 kcal/mol

Physical Properties
Molecular Weight: 365.365 g/mol	logS: -4.72502	SlogP: 1.23727	Reactive groups: 0

Topological Properties
Globularity: 0.0189625	Sterimol/B1: 3.14525	Sterimol/B2: 3.28559	Sterimol/B3: 3.49611
Sterimol/B4: 4.93942	Sterimol/L: 21.048

Surface and Volume Properties
Accessible surface: 629.389	Positive charged surface: 342.046	Negative charged surface: 287.343	Volume: 335.25
Hydrophobic surface: 402.689	Hydrophilic surface: 226.7

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:

MMs00656000
CHEMBRIDGE-ZINC01061154