MMsINC Database Search


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MMsINC code: MMs02213420

Type: Neutral
Formula: C₆H₇NO₂

SMILES:

OCc1[nH+]cccc1[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.3288 kcal/mol

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

Topological Properties
Globularity: 0.0248769	Sterimol/B1: 2.37256	Sterimol/B2: 2.37749	Sterimol/B3: 3.54054
Sterimol/B4: 4.95219	Sterimol/L: 9.66526

Surface and Volume Properties
Accessible surface: 291.379	Positive charged surface: 192.815	Negative charged surface: 98.5647	Volume: 116.875
Hydrophobic surface: 153.866	Hydrophilic surface: 137.513

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

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Ions/Tautomers related molecules: no related molecules available.