MMsINC Database Search


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

MMsINC code: MMs00128357

Type: Ionized
Formula: C₁₁H₈NO₃-

SMILES:

Oc1cc(-n2cccc2)ccc1C(=O)[O-]

InChI:

InChI=1/C11H9NO3/c13-10-7-8(12-5-1-2-6-12)3-4-9(10)11(14)15/h1-7,13H,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.8039 kcal/mol

Physical Properties
Molecular Weight: 202.189 g/mol	logS: -1.41387	SlogP: 0.5464	Reactive groups: 0

Topological Properties
Globularity: 8.68956e-08	Sterimol/B1: 2.09763	Sterimol/B2: 2.09787	Sterimol/B3: 3.0746
Sterimol/B4: 4.72197	Sterimol/L: 12.7307

Surface and Volume Properties
Accessible surface: 389.398	Positive charged surface: 155.132	Negative charged surface: 234.266	Volume: 184.125
Hydrophobic surface: 228.057	Hydrophilic surface: 161.341

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00128356
ASINEX-ZINC00409430