MMsINC Database Search


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MMsINC code: MMs02859814

Type: Neutral
Formula: C₁₀H₁₃NO₂

SMILES:

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

InChI:

InChI=1/C10H13NO2/c1-11(2)9(10(12)13)8-6-4-3-5-7-8/h3-7,9H,1-2H3,(H,12,13)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4511 kcal/mol

Physical Properties
Molecular Weight: 179.219 g/mol	logS: -1.25217	SlogP: 1.4694	Reactive groups: 0

Topological Properties
Globularity: 0.226916	Sterimol/B1: 2.31982	Sterimol/B2: 3.13891	Sterimol/B3: 4.11555
Sterimol/B4: 6.91483	Sterimol/L: 10.9452

Surface and Volume Properties
Accessible surface: 378.046	Positive charged surface: 264.685	Negative charged surface: 113.361	Volume: 181.25
Hydrophobic surface: 298.364	Hydrophilic surface: 79.682

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.