MMsINC Database Search


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MMsINC code: MMs00013639

Type: Neutral
Formula: C₈H₇NO₄

SMILES:

OC(=O)c1cc(cc(N)c1)C(O)=O

InChI:

InChI=1/C8H7NO4/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3H,9H2,(H,10,11)(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.7981 kcal/mol

Physical Properties
Molecular Weight: 181.147 g/mol	logS: -1.04456	SlogP: 0.6652	Reactive groups: 0

Topological Properties
Globularity: 1.77486e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09812	Sterimol/B3: 2.99813
Sterimol/B4: 6.12969	Sterimol/L: 11.5429

Surface and Volume Properties
Accessible surface: 349.099	Positive charged surface: 199.35	Negative charged surface: 149.749	Volume: 152.625
Hydrophobic surface: 97.3131	Hydrophilic surface: 251.7859

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs00013640
ACROSORGANICS-ZINC02504354