MMsINC Database Search


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MMsINC code: MMs02418735

Type: Neutral
Formula: C₈H₉NO₂

SMILES:

Oc1c(cc(cc1N=O)C)C

InChI:

InChI=1/C8H9NO2/c1-5-3-6(2)8(10)7(4-5)9-11/h3-4,10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2579 kcal/mol

Physical Properties
Molecular Weight: 151.165 g/mol	logS: -2.11426	SlogP: 2.40694	Reactive groups: 0

Topological Properties
Globularity: 0.0442271	Sterimol/B1: 2.37147	Sterimol/B2: 2.49725	Sterimol/B3: 2.74418
Sterimol/B4: 6.4359	Sterimol/L: 9.4604

Surface and Volume Properties
Accessible surface: 336.435	Positive charged surface: 177.465	Negative charged surface: 158.97	Volume: 145.25
Hydrophobic surface: 286.227	Hydrophilic surface: 50.208

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.