MMsINC Database Search


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MMsINC code: MMs03369265

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

O(CC(NC(=O)Cc1ccccc1)C)C

InChI:

InChI=1/C12H17NO2/c1-10(9-15-2)13-12(14)8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,13,14)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1501 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -2.06233	SlogP: 1.38017	Reactive groups: 0

Topological Properties
Globularity: 0.0713576	Sterimol/B1: 2.01578	Sterimol/B2: 2.85435	Sterimol/B3: 3.84926
Sterimol/B4: 5.57431	Sterimol/L: 15.1126

Surface and Volume Properties
Accessible surface: 467.064	Positive charged surface: 343.232	Negative charged surface: 123.832	Volume: 221.25
Hydrophobic surface: 410.135	Hydrophilic surface: 56.929

Pharmacophoric Properties
Hydrogen bond donors: 1	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.