MMsINC Database Search


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MMsINC code: MMs02161125

Type: Neutral
Formula: C₈H₇NO₃

SMILES:

O\1c2c(OC/C/1=N\O)cccc2

InChI:

InChI=1/C8H7NO3/c10-9-8-5-11-6-3-1-2-4-7(6)12-8/h1-4,10H,5H2/b9-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3122 kcal/mol

Physical Properties
Molecular Weight: 165.148 g/mol	logS: -2.15722	SlogP: 1.2455	Reactive groups: 0

Topological Properties
Globularity: 0.0479075	Sterimol/B1: 2.20353	Sterimol/B2: 3.2128	Sterimol/B3: 3.48412
Sterimol/B4: 4.12816	Sterimol/L: 11.0166

Surface and Volume Properties
Accessible surface: 344.464	Positive charged surface: 204	Negative charged surface: 140.464	Volume: 145.375
Hydrophobic surface: 233.711	Hydrophilic surface: 110.753

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.