MMsINC Database Search


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MMsINC code: MMs02280569

Type: Neutral
Formula: C₁₃H₁₉NO₃

SMILES:

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

InChI:

InChI=1/C13H19NO3/c1-9(14-10(2)15)5-11-6-12(16-3)8-13(7-11)17-4/h6-9H,5H2,1-4H3,(H,14,15)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9917 kcal/mol

Physical Properties
Molecular Weight: 237.299 g/mol	logS: -2.02781	SlogP: 1.77087	Reactive groups: 0

Topological Properties
Globularity: 0.14288	Sterimol/B1: 2.63984	Sterimol/B2: 3.22421	Sterimol/B3: 4.24751
Sterimol/B4: 6.44416	Sterimol/L: 12.209

Surface and Volume Properties
Accessible surface: 485.083	Positive charged surface: 359.464	Negative charged surface: 125.619	Volume: 243.625
Hydrophobic surface: 403.35	Hydrophilic surface: 81.733

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.