MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02403685

Type: Ionized
Formula: C₂₀H₁₆NO₆-

SMILES:

Oc1c2c(C(=O)c3c(cccc3)C2=O)c(O)cc1N1CCC(CC1)C(=O)[O-]

InChI:

InChI=1/C20H17NO6/c22-14-9-13(21-7-5-10(6-8-21)20(26)27)19(25)16-15(14)17(23)11-3-1-2-4-12(11)18(16)24/h1-4,9-10,22,25H,5-8H2,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3585 kcal/mol

Physical Properties
Molecular Weight: 366.349 g/mol	logS: -3.65366	SlogP: 0.8395	Reactive groups: 0

Topological Properties
Globularity: 0.034434	Sterimol/B1: 3.02972	Sterimol/B2: 3.93518	Sterimol/B3: 4.08179
Sterimol/B4: 5.79852	Sterimol/L: 17.8672

Surface and Volume Properties
Accessible surface: 556.215	Positive charged surface: 335.067	Negative charged surface: 221.148	Volume: 316.875
Hydrophobic surface: 351.868	Hydrophilic surface: 204.347

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs02403684
NCID-ZINC04774193