MMsINC Database Search


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MMsINC code: MMs02271924

Type: Neutral
Formula: C₇H₇NO₃

SMILES:

Oc1cc(ccc1O)\C=N\O

InChI:

InChI=1/C7H7NO3/c9-6-2-1-5(4-8-11)3-7(6)10/h1-4,9-11H/b8-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3205 kcal/mol

Physical Properties
Molecular Weight: 153.137 g/mol	logS: -0.48231	SlogP: 0.9059	Reactive groups: 0

Topological Properties
Globularity: 0.00928817	Sterimol/B1: 2.097	Sterimol/B2: 2.24803	Sterimol/B3: 2.91723
Sterimol/B4: 4.85505	Sterimol/L: 11.3756

Surface and Volume Properties
Accessible surface: 334.032	Positive charged surface: 204.909	Negative charged surface: 129.123	Volume: 137.375
Hydrophobic surface: 140.216	Hydrophilic surface: 193.816

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.