MMsINC Database Search


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MMsINC code: MMs02194705

Type: Ionized
Formula: C₈H₆NO₄-

SMILES:

O(C(=O)c1nc(ccc1)C(=O)[O-])C

InChI:

InChI=1/C8H7NO4/c1-13-8(12)6-4-2-3-5(9-6)7(10)11/h2-4H,1H3,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8988 kcal/mol

Physical Properties
Molecular Weight: 180.139 g/mol	logS: -1.04416	SlogP: -0.7683	Reactive groups: 0

Topological Properties
Globularity: 0.0124013	Sterimol/B1: 2.38387	Sterimol/B2: 2.38638	Sterimol/B3: 4.29758
Sterimol/B4: 4.84695	Sterimol/L: 11.1691

Surface and Volume Properties
Accessible surface: 355.777	Positive charged surface: 194.333	Negative charged surface: 161.444	Volume: 153.75
Hydrophobic surface: 204.869	Hydrophilic surface: 150.908

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02194704
NANOSIN-ZINC01504868