MMsINC Database Search


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MMsINC code: MMs02216653

Type: Neutral
Formula: C₈H₉NO₂

SMILES:

O=C(N(O)c1ccccc1)C

InChI:

InChI=1/C8H9NO2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6,11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7888 kcal/mol

Physical Properties
Molecular Weight: 151.165 g/mol	logS: -1.39772	SlogP: 1.4287	Reactive groups: 0

Topological Properties
Globularity: 0.0751947	Sterimol/B1: 2.74826	Sterimol/B2: 3.09064	Sterimol/B3: 3.51638
Sterimol/B4: 3.88998	Sterimol/L: 11.0174

Surface and Volume Properties
Accessible surface: 337.292	Positive charged surface: 191.067	Negative charged surface: 146.226	Volume: 148.875
Hydrophobic surface: 262.186	Hydrophilic surface: 75.106

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.