MMsINC Database Search


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MMsINC code: MMs02361982

Type: Neutral
Formula: C₉H₁₁NO₂

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4411 kcal/mol

Physical Properties
Molecular Weight: 165.192 g/mol	logS: -1.06307	SlogP: 1.094	Reactive groups: 0

Topological Properties
Globularity: 0.0523045	Sterimol/B1: 2.3474	Sterimol/B2: 3.05055	Sterimol/B3: 3.58467
Sterimol/B4: 4.04241	Sterimol/L: 11.6291

Surface and Volume Properties
Accessible surface: 360.325	Positive charged surface: 254.221	Negative charged surface: 106.104	Volume: 163.75
Hydrophobic surface: 274.34	Hydrophilic surface: 85.985

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.