MMsINC Database Search


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MMsINC code: MMs02259667

Type: Neutral
Formula: C₈H₉NO₂

SMILES:

Oc1cc(ccc1)C(=O)NC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.0704 kcal/mol

Physical Properties
Molecular Weight: 151.165 g/mol	logS: -1.16906	SlogP: 0.7518	Reactive groups: 0

Topological Properties
Globularity: 0.0154422	Sterimol/B1: 2.34908	Sterimol/B2: 2.39835	Sterimol/B3: 3.46913
Sterimol/B4: 4.32651	Sterimol/L: 11.0931

Surface and Volume Properties
Accessible surface: 341.145	Positive charged surface: 223.707	Negative charged surface: 117.438	Volume: 146.75
Hydrophobic surface: 241.009	Hydrophilic surface: 100.136

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.