MMsINC Database Search


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MMsINC code: MMs02658072

Type: Neutral
Formula: C₇H₉NO₂

SMILES:

OC(C)c1ccc[n+]([O-])c1

InChI:

InChI=1/C7H9NO2/c1-6(9)7-3-2-4-8(10)5-7/h2-6,9H,1H3/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2764 kcal/mol

Physical Properties
Molecular Weight: 139.154 g/mol	logS: -0.55826	SlogP: 0.4688	Reactive groups: 0

Topological Properties
Globularity: 0.129882	Sterimol/B1: 2.13919	Sterimol/B2: 3.62437	Sterimol/B3: 3.99545
Sterimol/B4: 4.40279	Sterimol/L: 9.98611

Surface and Volume Properties
Accessible surface: 320.334	Positive charged surface: 169.749	Negative charged surface: 150.585	Volume: 136.625
Hydrophobic surface: 209.278	Hydrophilic surface: 111.056

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.