MMsINC Database Search


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MMsINC code: MMs00002638

Type: Neutral
Formula: C₈H₉NO₂

SMILES:

Oc1cc(NC(=O)C)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6263 kcal/mol

Physical Properties
Molecular Weight: 151.165 g/mol	logS: -1.23238	SlogP: 1.3506	Reactive groups: 0

Topological Properties
Globularity: 0.0252899	Sterimol/B1: 2.27549	Sterimol/B2: 2.52344	Sterimol/B3: 3.38531
Sterimol/B4: 4.36362	Sterimol/L: 11.0459

Surface and Volume Properties
Accessible surface: 338.086	Positive charged surface: 206.464	Negative charged surface: 131.622	Volume: 144.75
Hydrophobic surface: 237.079	Hydrophilic surface: 101.007

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.