MMsINC Database Search


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

VITASM-ZINC04149227

MMsINC code: MMs03952221

Type: Ionized
Formula: C₁₉H₁₄NO₅-

SMILES:

O1c2c(cccc2)C(=O)C(\C=N\C(Cc2ccccc2)C(=O)[O-])C1=O

InChI:

InChI=1/C19H15NO5/c21-17-13-8-4-5-9-16(13)25-19(24)14(17)11-20-15(18(22)23)10-12-6-2-1-3-7-12/h1-9,11,14-15H,10H2,(H,22,23)/p-1/b20-11+/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1275 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 336.323 g/mol	logS: -4.56599	SlogP: 0.83647	Reactive groups: 0

Topological Properties
Globularity: 0.161344	Sterimol/B1: 2.21629	Sterimol/B2: 3.42307	Sterimol/B3: 4.47146
Sterimol/B4: 9.22018	Sterimol/L: 14.054

Surface and Volume Properties
Accessible surface: 530.661	Positive charged surface: 267.013	Negative charged surface: 263.648	Volume: 307.375
Hydrophobic surface: 347.566	Hydrophilic surface: 183.095

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03952219
VITASM-ZINC04149227