MMsINC Database Search


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MMsINC code: MMs02187738

Type: Neutral
Formula: C₈H₉NO₂

SMILES:

O=C(NO)Cc1ccccc1

InChI:

InChI=1/C8H9NO2/c10-8(9-11)6-7-4-2-1-3-5-7/h1-5,11H,6H2,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6979 kcal/mol

Physical Properties
Molecular Weight: 151.165 g/mol	logS: -1.50186	SlogP: 0.73447	Reactive groups: 0

Topological Properties
Globularity: 0.0920274	Sterimol/B1: 2.75885	Sterimol/B2: 3.3909	Sterimol/B3: 3.61747
Sterimol/B4: 3.61801	Sterimol/L: 11.935

Surface and Volume Properties
Accessible surface: 345.761	Positive charged surface: 202.88	Negative charged surface: 142.881	Volume: 146.375
Hydrophobic surface: 221.756	Hydrophilic surface: 124.005

Pharmacophoric Properties
Hydrogen bond donors: 2	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.