MMsINC Database Search


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MMsINC code: MMs02992594

Type: Neutral
Formula: C₁₃H₁₉NO₃

SMILES:

O(C)c1cc(cc(OC)c1)C(=O)NC(C)(C)C

InChI:

InChI=1/C13H19NO3/c1-13(2,3)14-12(15)9-6-10(16-4)8-11(7-9)17-5/h6-8H,1-5H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4114 kcal/mol

Physical Properties
Molecular Weight: 237.299 g/mol	logS: -2.6134	SlogP: 2.2321	Reactive groups: 0

Topological Properties
Globularity: 0.0503993	Sterimol/B1: 2.37494	Sterimol/B2: 3.64451	Sterimol/B3: 4.8743
Sterimol/B4: 5.83428	Sterimol/L: 13.687

Surface and Volume Properties
Accessible surface: 480.224	Positive charged surface: 353.027	Negative charged surface: 127.197	Volume: 240.75
Hydrophobic surface: 382.648	Hydrophilic surface: 97.576

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.