MMsINC Database Search


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MMsINC code: MMs00103210

Type: Neutral
Formula: C₁₃H₁₇NO₂

SMILES:

O(C(C)C)c1ccc(cc1)C1CC(=O)NC1

InChI:

InChI=1/C13H17NO2/c1-9(2)16-12-5-3-10(4-6-12)11-7-13(15)14-8-11/h3-6,9,11H,7-8H2,1-2H3,(H,14,15)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.534 kcal/mol

Physical Properties
Molecular Weight: 219.284 g/mol	logS: -2.2026	SlogP: 2.0773	Reactive groups: 0

Topological Properties
Globularity: 0.0736347	Sterimol/B1: 2.14872	Sterimol/B2: 2.58157	Sterimol/B3: 4.23981
Sterimol/B4: 4.82598	Sterimol/L: 14.744

Surface and Volume Properties
Accessible surface: 451.174	Positive charged surface: 304.892	Negative charged surface: 146.282	Volume: 224.375
Hydrophobic surface: 319.212	Hydrophilic surface: 131.962

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.