MMsINC Database Search


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

MMsINC code: MMs02353439

Type: Ionized
Formula: C₁₁H₁₀NO₄-

SMILES:

Oc1cc(NC(=O)\C=C\C)ccc1C(=O)[O-]

InChI:

InChI=1/C11H11NO4/c1-2-3-10(14)12-7-4-5-8(11(15)16)9(13)6-7/h2-6,13H,1H3,(H,12,14)(H,15,16)/p-1/b3-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.73987 kcal/mol

Physical Properties
Molecular Weight: 220.204 g/mol	logS: -2.2815	SlogP: 0.2703	Reactive groups: 0

Topological Properties
Globularity: 0.00434774	Sterimol/B1: 2.37196	Sterimol/B2: 2.37219	Sterimol/B3: 3.66478
Sterimol/B4: 4.07862	Sterimol/L: 15.0203

Surface and Volume Properties
Accessible surface: 423.201	Positive charged surface: 209.891	Negative charged surface: 213.31	Volume: 201
Hydrophobic surface: 248.06	Hydrophilic surface: 175.141

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

MMs02353438
NCID-ZINC01730553