MMsINC Database Search


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MMsINC code: MMs02391788

Type: Neutral
Formula: C₇H₇NO₂

SMILES:

Oc1cc(C)c(N=O)cc1

InChI:

InChI=1/C7H7NO2/c1-5-4-6(9)2-3-7(5)8-10/h2-4,9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3266 kcal/mol

Physical Properties
Molecular Weight: 137.138 g/mol	logS: -1.64034	SlogP: 2.09852	Reactive groups: 0

Topological Properties
Globularity: 0.0354678	Sterimol/B1: 2.16227	Sterimol/B2: 2.50068	Sterimol/B3: 2.61171
Sterimol/B4: 5.78744	Sterimol/L: 8.8263

Surface and Volume Properties
Accessible surface: 307.382	Positive charged surface: 153.814	Negative charged surface: 153.568	Volume: 127.875
Hydrophobic surface: 247.301	Hydrophilic surface: 60.081

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.