MMsINC Database Search


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MMsINC code: MMs02316109

Type: Neutral
Formula: C₉H₁₁NO₂

SMILES:

OC(C(=O)N)(C)c1ccccc1

InChI:

InChI=1/C9H11NO2/c1-9(12,8(10)11)7-5-3-2-4-6-7/h2-6,12H,1H3,(H2,10,11)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2633 kcal/mol

Physical Properties
Molecular Weight: 165.192 g/mol	logS: -1.76167	SlogP: 0.6909	Reactive groups: 0

Topological Properties
Globularity: 0.160768	Sterimol/B1: 2.21041	Sterimol/B2: 2.42184	Sterimol/B3: 4.56347
Sterimol/B4: 5.16117	Sterimol/L: 10.685

Surface and Volume Properties
Accessible surface: 348.483	Positive charged surface: 201.083	Negative charged surface: 147.4	Volume: 161
Hydrophobic surface: 208.66	Hydrophilic surface: 139.823

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.