MMsINC Database Search


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MMsINC code: MMs03494772

Type: Ionized
Formula: C₁₀H₈NO₃-

SMILES:

O(n1cc(c2c1cccc2)C(=O)[O-])C

InChI:

InChI=1/C10H9NO3/c1-14-11-6-8(10(12)13)7-4-2-3-5-9(7)11/h2-6H,1H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6825 kcal/mol

Physical Properties
Molecular Weight: 190.178 g/mol	logS: -1.93142	SlogP: 0.0632	Reactive groups: 0

Topological Properties
Globularity: 0.0457383	Sterimol/B1: 2.17686	Sterimol/B2: 3.00097	Sterimol/B3: 3.97209
Sterimol/B4: 6.63554	Sterimol/L: 10.6597

Surface and Volume Properties
Accessible surface: 371.188	Positive charged surface: 194.749	Negative charged surface: 170.57	Volume: 174.875
Hydrophobic surface: 246.18	Hydrophilic surface: 125.008

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs03494771
PUBCHEM-ZINC06019396