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ACROSORGANICS-ZINC00164443

MMsINC code: MMs00006149

Type: Neutral
Formula: C₈H₉NO₂

SMILES:

OC(=O)c1c(cccc1N)C

InChI:

InChI=1/C8H9NO2/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4H,9H2,1H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4658 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 151.165 g/mol	logS: -1.54908	SlogP: 1.27542	Reactive groups: 0

Topological Properties
Globularity: 0.0715229	Sterimol/B1: 2.79571	Sterimol/B2: 2.93894	Sterimol/B3: 3.2951
Sterimol/B4: 5.32862	Sterimol/L: 8.79088

Surface and Volume Properties
Accessible surface: 329.912	Positive charged surface: 190.12	Negative charged surface: 139.792	Volume: 144.5
Hydrophobic surface: 196.225	Hydrophilic surface: 133.687

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

MMs00006150
ACROSORGANICS-ZINC00164443