MMsINC Database Search


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MMsINC code: MMs00125783

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

O(C(C(=O)NC(C)C)C)c1ccccc1

InChI:

InChI=1/C12H17NO2/c1-9(2)13-12(14)10(3)15-11-7-5-4-6-8-11/h4-10H,1-3H3,(H,13,14)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7898 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -2.58946	SlogP: 1.9785	Reactive groups: 0

Topological Properties
Globularity: 0.0800445	Sterimol/B1: 2.38144	Sterimol/B2: 3.01943	Sterimol/B3: 4.76712
Sterimol/B4: 5.04872	Sterimol/L: 14.4296

Surface and Volume Properties
Accessible surface: 457.706	Positive charged surface: 284.918	Negative charged surface: 172.788	Volume: 219.5
Hydrophobic surface: 356.273	Hydrophilic surface: 101.433

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.