MMsINC Database Search


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MMsINC code: MMs00202957

Type: Ionized
Formula: C₁₂H₁₂NO₃-

SMILES:

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

InChI:

InChI=1/C12H13NO3/c1-8-5-9-6-10(16-7-12(14)15)3-4-11(9)13(8)2/h3-6H,7H2,1-2H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4442 kcal/mol

Physical Properties
Molecular Weight: 218.232 g/mol	logS: -2.18885	SlogP: 0.97462	Reactive groups: 0

Topological Properties
Globularity: 0.0232797	Sterimol/B1: 2.94711	Sterimol/B2: 2.95921	Sterimol/B3: 3.16776
Sterimol/B4: 5.03554	Sterimol/L: 14.043

Surface and Volume Properties
Accessible surface: 435.855	Positive charged surface: 250.133	Negative charged surface: 180.406	Volume: 212.375
Hydrophobic surface: 323.771	Hydrophilic surface: 112.084

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:

MMs00202956
ASINEX-ZINC00873815