MMsINC Database Search


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MMsINC code: MMs02360481

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

OC(=O)C(N(C)C)CCc1ccccc1

InChI:

InChI=1/C12H17NO2/c1-13(2)11(12(14)15)9-8-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3,(H,14,15)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4671 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -1.51541	SlogP: 1.63397	Reactive groups: 0

Topological Properties
Globularity: 0.111917	Sterimol/B1: 2.4249	Sterimol/B2: 3.36273	Sterimol/B3: 4.28167
Sterimol/B4: 4.99433	Sterimol/L: 12.9206

Surface and Volume Properties
Accessible surface: 433.769	Positive charged surface: 306.491	Negative charged surface: 127.279	Volume: 217.25
Hydrophobic surface: 356.998	Hydrophilic surface: 76.771

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.