MMsINC Database Search


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

MMsINC code: MMs02660314

Type: Ionized
Formula: C₁₈H₁₂NO₅-

SMILES:

O1c2cc(ccc2OC1)C=1N(c2c(cccc2)C(=O)C=1C(=O)[O-])C

InChI:

InChI=1/C18H13NO5/c1-19-12-5-3-2-4-11(12)17(20)15(18(21)22)16(19)10-6-7-13-14(8-10)24-9-23-13/h2-8H,9H2,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7086 kcal/mol

Physical Properties
Molecular Weight: 322.296 g/mol	logS: -4.32629	SlogP: 1.209	Reactive groups: 1

Topological Properties
Globularity: 0.0795419	Sterimol/B1: 2.01278	Sterimol/B2: 3.43442	Sterimol/B3: 4.17392
Sterimol/B4: 7.18912	Sterimol/L: 15.5456

Surface and Volume Properties
Accessible surface: 515.723	Positive charged surface: 300.45	Negative charged surface: 215.272	Volume: 284
Hydrophobic surface: 351.768	Hydrophilic surface: 163.955

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02660313
PUBCHEM-ZINC00346075