MMsINC Database Search


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MMsINC code: MMs03538435

Type: Neutral
Formula: C₈H₉NO₂

SMILES:

OCc1cc(ccc1)C(=O)N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.768 kcal/mol

Physical Properties
Molecular Weight: 151.165 g/mol	logS: -1.40802	SlogP: 0.5442	Reactive groups: 0

Topological Properties
Globularity: 0.0309139	Sterimol/B1: 2.33843	Sterimol/B2: 2.55673	Sterimol/B3: 2.79348
Sterimol/B4: 6.02884	Sterimol/L: 10.9812

Surface and Volume Properties
Accessible surface: 336.636	Positive charged surface: 207.406	Negative charged surface: 129.23	Volume: 146.625
Hydrophobic surface: 169.656	Hydrophilic surface: 166.98

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.