MMsINC Database Search


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MMsINC code: MMs02181020

Type: Neutral
Formula: C₇H₉NO₂

SMILES:

OCc1c[n+]([O-])ccc1C

InChI:

InChI=1/C7H9NO2/c1-6-2-3-8(10)4-7(6)5-9/h2-4,9H,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5755 kcal/mol

Physical Properties
Molecular Weight: 139.154 g/mol	logS: -0.70497	SlogP: 0.38712	Reactive groups: 0

Topological Properties
Globularity: 0.0476416	Sterimol/B1: 2.25865	Sterimol/B2: 2.38026	Sterimol/B3: 2.51223
Sterimol/B4: 6.63386	Sterimol/L: 9.46981

Surface and Volume Properties
Accessible surface: 317.477	Positive charged surface: 173.284	Negative charged surface: 144.193	Volume: 135.125
Hydrophobic surface: 220.509	Hydrophilic surface: 96.968

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.