MMsINC Database Search


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MMsINC code: MMs00501988

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

OC(=O)CC(N)c1ccc(cc1)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7064 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -2.43192	SlogP: 2.38	Reactive groups: 0

Topological Properties
Globularity: 0.109664	Sterimol/B1: 2.31257	Sterimol/B2: 2.45141	Sterimol/B3: 4.79819
Sterimol/B4: 4.8549	Sterimol/L: 14.2515

Surface and Volume Properties
Accessible surface: 441.729	Positive charged surface: 290.207	Negative charged surface: 151.522	Volume: 215.5
Hydrophobic surface: 259.333	Hydrophilic surface: 182.396

Pharmacophoric Properties
Hydrogen bond donors: 3	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.