MMsINC Database Search


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

MMsINC code: MMs00790907

Type: Ionized
Formula: C₁₂H₁₂NO₄-

SMILES:

OC(C)c1cc(NC(=O)\C=C\C(=O)[O-])ccc1

InChI:

InChI=1/C12H13NO4/c1-8(14)9-3-2-4-10(7-9)13-11(15)5-6-12(16)17/h2-8,14H,1H3,(H,13,15)(H,16,17)/p-1/b6-5+/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.4861 kcal/mol

Physical Properties
Molecular Weight: 234.231 g/mol	logS: -2.44731	SlogP: 0.08	Reactive groups: 0

Topological Properties
Globularity: 0.0278893	Sterimol/B1: 2.08918	Sterimol/B2: 2.7649	Sterimol/B3: 3.88315
Sterimol/B4: 6.18512	Sterimol/L: 15.6381

Surface and Volume Properties
Accessible surface: 458.757	Positive charged surface: 237.712	Negative charged surface: 221.045	Volume: 219.625
Hydrophobic surface: 235.907	Hydrophilic surface: 222.85

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

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:

MMs00790906
CHEMBRIDGE-ZINC04818928