MMsINC Database Search


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MMsINC code: MMs02308969

Type: Neutral
Formula: C₉H₁₁NO₂

SMILES:

Oc1ccccc1N(C(=O)C)C

InChI:

InChI=1/C9H11NO2/c1-7(11)10(2)8-5-3-4-6-9(8)12/h3-6,12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3477 kcal/mol

Physical Properties
Molecular Weight: 165.192 g/mol	logS: -1.12639	SlogP: 1.3749	Reactive groups: 0

Topological Properties
Globularity: 0.169765	Sterimol/B1: 2.96349	Sterimol/B2: 3.74993	Sterimol/B3: 3.98237
Sterimol/B4: 4.37747	Sterimol/L: 10.96

Surface and Volume Properties
Accessible surface: 356.696	Positive charged surface: 226.427	Negative charged surface: 130.269	Volume: 165
Hydrophobic surface: 287.757	Hydrophilic surface: 68.939

Pharmacophoric Properties
Hydrogen bond donors: 1	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.