MMsINC Database Search


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

MMsINC code: MMs02818949

Type: Neutral
Formula: C₆H₇NO₂

SMILES:

OCc1[nH+]cc([O-])cc1

InChI:

InChI=1/C6H7NO2/c8-4-5-1-2-6(9)3-7-5/h1-3,8-9H,4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.5257 kcal/mol

Physical Properties
Molecular Weight: 125.127 g/mol	logS: 0.07521	SlogP: 0.4032	Reactive groups: 0

Topological Properties
Globularity: 0.0241996	Sterimol/B1: 2.37312	Sterimol/B2: 2.37698	Sterimol/B3: 2.48287
Sterimol/B4: 4.7386	Sterimol/L: 10.6338

Surface and Volume Properties
Accessible surface: 291.667	Positive charged surface: 188.647	Negative charged surface: 103.02	Volume: 117.5
Hydrophobic surface: 144.513	Hydrophilic surface: 147.154

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 1	Basic groups: 1
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.