MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03783024

Type: Neutral
Formula: C₇H₇NO₃

SMILES:

Oc1c(cccc1O)C(=O)N

InChI:

InChI=1/C7H7NO3/c8-7(11)4-2-1-3-5(9)6(4)10/h1-3,9-10H,(H2,8,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.054 kcal/mol

Physical Properties
Molecular Weight: 153.137 g/mol	logS: -0.9131	SlogP: 0.1967	Reactive groups: 0

Topological Properties
Globularity: 0.0118683	Sterimol/B1: 2.10122	Sterimol/B2: 2.32288	Sterimol/B3: 2.55562
Sterimol/B4: 5.88544	Sterimol/L: 9.91838

Surface and Volume Properties
Accessible surface: 313.612	Positive charged surface: 188.86	Negative charged surface: 124.752	Volume: 133.875
Hydrophobic surface: 129.518	Hydrophilic surface: 184.094

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.