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ACROSORGANICS-ZINC00153120

MMsINC code: MMs00004706

Type: Neutral
Formula: C₈H₉NO₂

SMILES:

OC(=O)Cc1ccc(N)cc1

InChI:

InChI=1/C8H9NO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5,9H2,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6831 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 151.165 g/mol	logS: -1.13663	SlogP: 0.89587	Reactive groups: 0

Topological Properties
Globularity: 0.0817843	Sterimol/B1: 2.42416	Sterimol/B2: 2.49761	Sterimol/B3: 3.65846
Sterimol/B4: 4.82258	Sterimol/L: 11.3983

Surface and Volume Properties
Accessible surface: 338.887	Positive charged surface: 217.728	Negative charged surface: 121.159	Volume: 144
Hydrophobic surface: 181.168	Hydrophilic surface: 157.719

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00004707
ACROSORGANICS-ZINC00153120