MMsINC Database Search


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MMsINC code: MMs00042077

Type: Neutral
Formula: C₈H₇NO₄

SMILES:

O(C(=O)c1ccc(nc1)C(O)=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3985 kcal/mol

Physical Properties
Molecular Weight: 181.147 g/mol	logS: -0.63079	SlogP: 0.5664	Reactive groups: 0

Topological Properties
Globularity: 0.00833081	Sterimol/B1: 2.37413	Sterimol/B2: 2.37586	Sterimol/B3: 2.86131
Sterimol/B4: 4.38494	Sterimol/L: 12.6371

Surface and Volume Properties
Accessible surface: 367.325	Positive charged surface: 245.869	Negative charged surface: 121.456	Volume: 156.25
Hydrophobic surface: 205.461	Hydrophilic surface: 161.864

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00042078
APOLLO-ZINC00016086