MMsINC Database Search


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MMsINC code: MMs02420018

Type: Neutral
Formula: C₈H₉NO₃

SMILES:

Oc1c(cccc1C)C(=O)NO

InChI:

InChI=1/C8H9NO3/c1-5-3-2-4-6(7(5)10)8(11)9-12/h2-4,10,12H,1H3,(H,9,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.454 kcal/mol

Physical Properties
Molecular Weight: 167.164 g/mol	logS: -1.23891	SlogP: 0.81962	Reactive groups: 0

Topological Properties
Globularity: 0.0164665	Sterimol/B1: 2.09321	Sterimol/B2: 2.50134	Sterimol/B3: 3.10378
Sterimol/B4: 5.36609	Sterimol/L: 11.7201

Surface and Volume Properties
Accessible surface: 346.964	Positive charged surface: 202.409	Negative charged surface: 144.556	Volume: 151.625
Hydrophobic surface: 194.187	Hydrophilic surface: 152.777

Pharmacophoric Properties
Hydrogen bond donors: 3	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.