MMsINC Database Search


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MMsINC code: MMs03039816

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

OC(=O)CC(N)c1ccccc1C(C)C

InChI:

InChI=1/C12H17NO2/c1-8(2)9-5-3-4-6-10(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)=41.6575 kcal/mol

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

Topological Properties
Globularity: 0.213047	Sterimol/B1: 2.28335	Sterimol/B2: 2.54019	Sterimol/B3: 4.79698
Sterimol/B4: 7.46154	Sterimol/L: 11.4522

Surface and Volume Properties
Accessible surface: 422.785	Positive charged surface: 260.544	Negative charged surface: 162.241	Volume: 215.375
Hydrophobic surface: 243.53	Hydrophilic surface: 179.255

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.