MMsINC Database Search


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MMsINC code: MMs03134066

Type: Neutral
Formula: C₇H₉NO₂

SMILES:

OC(CO)c1ncccc1

InChI:

InChI=1/C7H9NO2/c9-5-7(10)6-3-1-2-4-8-6/h1-4,7,9-10H,5H2/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5943 kcal/mol

Physical Properties
Molecular Weight: 139.154 g/mol	logS: 0.15186	SlogP: 0.2028	Reactive groups: 0

Topological Properties
Globularity: 0.121361	Sterimol/B1: 2.82173	Sterimol/B2: 2.8689	Sterimol/B3: 3.74432
Sterimol/B4: 4.83542	Sterimol/L: 10.7221

Surface and Volume Properties
Accessible surface: 326.954	Positive charged surface: 225.565	Negative charged surface: 101.39	Volume: 135.375
Hydrophobic surface: 222.934	Hydrophilic surface: 104.02

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.