MMsINC Database Search


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

MMsINC code: MMs00291625

Type: Ionized
Formula: C₁₁H₁₀NO₃-

SMILES:

O(C)c1cc2cc(n(c2cc1)C)C(=O)[O-]

InChI:

InChI=1/C11H11NO3/c1-12-9-4-3-8(15-2)5-7(9)6-10(12)11(13)14/h3-6H,1-2H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8804 kcal/mol

Physical Properties
Molecular Weight: 204.205 g/mol	logS: -2.00194	SlogP: 0.9096	Reactive groups: 0

Topological Properties
Globularity: 0.0147705	Sterimol/B1: 2.32847	Sterimol/B2: 2.38877	Sterimol/B3: 2.38884
Sterimol/B4: 6.0001	Sterimol/L: 13.4328

Surface and Volume Properties
Accessible surface: 393.612	Positive charged surface: 241.03	Negative charged surface: 146.742	Volume: 191.875
Hydrophobic surface: 295.997	Hydrophilic surface: 97.615

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00291624
ASINEX-ZINC03881741