MMsINC Database Search


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MMsINC code: MMs00049273

Type: Neutral
Formula: C₈H₇NO₃

SMILES:

OC(=O)c1ccc(cc1)C(=O)N

InChI:

InChI=1/C8H7NO3/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H2,9,10)(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7375 kcal/mol

Physical Properties
Molecular Weight: 165.148 g/mol	logS: -1.6064	SlogP: 0.4837	Reactive groups: 0

Topological Properties
Globularity: 1.37849e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09847	Sterimol/B3: 2.45076
Sterimol/B4: 4.94854	Sterimol/L: 11.6167

Surface and Volume Properties
Accessible surface: 328.497	Positive charged surface: 177.755	Negative charged surface: 150.742	Volume: 147.625
Hydrophobic surface: 134.3	Hydrophilic surface: 194.197

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00049274
APOLLO-ZINC01494945