MMsINC Database Search


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MMsINC code: MMs02314779

Type: Neutral
Formula: C₉H₁₁NO₂

SMILES:

Oc1ccc(N(C(=O)C)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8215 kcal/mol

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

Topological Properties
Globularity: 0.10404	Sterimol/B1: 2.45335	Sterimol/B2: 3.03129	Sterimol/B3: 3.8988
Sterimol/B4: 4.05208	Sterimol/L: 11.5462

Surface and Volume Properties
Accessible surface: 365.051	Positive charged surface: 236.771	Negative charged surface: 128.28	Volume: 164.75
Hydrophobic surface: 278.373	Hydrophilic surface: 86.678

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.