MMsINC Database Search


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MMsINC code: MMs02668519

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

OCC(NC(=O)c1ccc(cc1)C)CC

InChI:

InChI=1/C12H17NO2/c1-3-11(8-14)13-12(15)10-6-4-9(2)5-7-10/h4-7,11,14H,3,8H2,1-2H3,(H,13,15)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1096 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -2.33137	SlogP: 1.49572	Reactive groups: 0

Topological Properties
Globularity: 0.103205	Sterimol/B1: 2.35094	Sterimol/B2: 2.51733	Sterimol/B3: 4.71908
Sterimol/B4: 5.89748	Sterimol/L: 13.3918

Surface and Volume Properties
Accessible surface: 451.327	Positive charged surface: 298.45	Negative charged surface: 152.877	Volume: 215.625
Hydrophobic surface: 353.085	Hydrophilic surface: 98.242

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.