MMsINC Database Search


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MMsINC code: MMs00328827

Type: Ionized
Formula: C₁₂H₁₂NO₃-

SMILES:

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

InChI:

InChI=1/C12H13NO3/c1-3-16-9-4-5-10-8(6-9)7-11(12(14)15)13(10)2/h4-7H,3H2,1-2H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6753 kcal/mol

Physical Properties
Molecular Weight: 218.232 g/mol	logS: -2.32915	SlogP: 1.2997	Reactive groups: 0

Topological Properties
Globularity: 0.0147116	Sterimol/B1: 2.38808	Sterimol/B2: 2.38964	Sterimol/B3: 3.94243
Sterimol/B4: 4.407	Sterimol/L: 14.6516

Surface and Volume Properties
Accessible surface: 431.029	Positive charged surface: 260.635	Negative charged surface: 164.453	Volume: 211
Hydrophobic surface: 313.263	Hydrophilic surface: 117.766

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:

MMs00328826
ASINEX-ZINC04384237