MMsINC Database Search


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MMsINC code: MMs00997475

Type: Ionized
Formula: C₂₂H₂₁N₂O₅-

SMILES:

O1c2cc(N(CC)CC)ccc2C=C(C(=O)Nc2cc(ccc2C)C(=O)[O-])C1=O

InChI:

InChI=1/C22H22N2O5/c1-4-24(5-2)16-9-8-14-10-17(22(28)29-19(14)12-16)20(25)23-18-11-15(21(26)27)7-6-13(18)3/h6-12H,4-5H2,1-3H3,(H,23,25)(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.409 kcal/mol

Physical Properties
Molecular Weight: 393.419 g/mol	logS: -5.74917	SlogP: 2.14582	Reactive groups: 0

Topological Properties
Globularity: 0.0145607	Sterimol/B1: 2.2418	Sterimol/B2: 3.71808	Sterimol/B3: 4.25126
Sterimol/B4: 6.54701	Sterimol/L: 19.9344

Surface and Volume Properties
Accessible surface: 655.171	Positive charged surface: 377.5	Negative charged surface: 277.671	Volume: 373.875
Hydrophobic surface: 434.932	Hydrophilic surface: 220.239

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00997474
CHEMDIV-ZINC05795027