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PUBCHEM-ZINC05940726

MMsINC code: MMs03454063

Type: Neutral
Formula: C₇H₇NO₃

SMILES:

OC(C(O)=O)c1ncccc1

InChI:

InChI=1/C7H7NO3/c9-6(7(10)11)5-3-1-2-4-8-5/h1-4,6,9H,(H,10,11)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1779 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 153.137 g/mol	logS: -0.04652	SlogP: 0.2951	Reactive groups: 0

Topological Properties
Globularity: 0.217777	Sterimol/B1: 2.85643	Sterimol/B2: 3.42628	Sterimol/B3: 3.86658
Sterimol/B4: 4.8246	Sterimol/L: 9.94791

Surface and Volume Properties
Accessible surface: 326.345	Positive charged surface: 194.911	Negative charged surface: 131.435	Volume: 135.625
Hydrophobic surface: 181.312	Hydrophilic surface: 145.033

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03454064
PUBCHEM-ZINC05940726