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ACROSORGANICS-ZINC00389534

MMsINC code: MMs00007158

Type: Neutral
Formula: C₈H₉NO₂

SMILES:

OC(=O)CNc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8811 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 151.165 g/mol	logS: -1.17718	SlogP: 1.1831	Reactive groups: 0

Topological Properties
Globularity: 0.0110235	Sterimol/B1: 2.37368	Sterimol/B2: 2.37642	Sterimol/B3: 3.52202
Sterimol/B4: 4.17933	Sterimol/L: 12.2228

Surface and Volume Properties
Accessible surface: 346.026	Positive charged surface: 200.877	Negative charged surface: 145.149	Volume: 147.375
Hydrophobic surface: 222.126	Hydrophilic surface: 123.9

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

MMs00007159
ACROSORGANICS-ZINC00389534