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ACROSORGANICS-ZINC00404288

MMsINC code: MMs00007671

Type: Neutral
Formula: C₈H₉NO₂

SMILES:

OC(=O)c1cc(C)c(N)cc1

InChI:

InChI=1/C8H9NO2/c1-5-4-6(8(10)11)2-3-7(5)9/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)=35.4206 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 151.165 g/mol	logS: -1.23563	SlogP: 1.27542	Reactive groups: 0

Topological Properties
Globularity: 0.0144169	Sterimol/B1: 2.10049	Sterimol/B2: 2.39436	Sterimol/B3: 2.51195
Sterimol/B4: 5.81382	Sterimol/L: 10.5844

Surface and Volume Properties
Accessible surface: 333.125	Positive charged surface: 202.82	Negative charged surface: 130.305	Volume: 143.5
Hydrophobic surface: 185.339	Hydrophilic surface: 147.786

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

MMs00007672
ACROSORGANICS-ZINC00404288