MMsINC Database Search


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

MMsINC code: MMs03849379

Type: Ionized
Formula: C₁₈H₁₆NO₆-

SMILES:

OC1N(C(CCC(OC)=O)C(=O)[O-])C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C18H17NO6/c1-25-14(20)9-8-13(18(23)24)19-16(21)11-6-2-4-10-5-3-7-12(15(10)11)17(19)22/h2-7,13,16,21H,8-9H2,1H3,(H,23,24)/p-1/t13-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6883 kcal/mol

Physical Properties
Molecular Weight: 342.327 g/mol	logS: -3.85164	SlogP: 0.4537	Reactive groups: 1

Topological Properties
Globularity: 0.211168	Sterimol/B1: 2.41529	Sterimol/B2: 3.3275	Sterimol/B3: 5.47173
Sterimol/B4: 8.53425	Sterimol/L: 13.7268

Surface and Volume Properties
Accessible surface: 542.856	Positive charged surface: 311.209	Negative charged surface: 223.793	Volume: 301.875
Hydrophobic surface: 382.121	Hydrophilic surface: 160.735

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs03849378
PUBCHEM-ZINC06734852