MMsINC Database Search


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MMsINC code: MMs02693107

Type: Neutral
Formula: C₁₃H₁₉NO₃

SMILES:

O(C)c1c(cccc1OC)C(=O)NCC(C)C

InChI:

InChI=1/C13H19NO3/c1-9(2)8-14-13(15)10-6-5-7-11(16-3)12(10)17-4/h5-7,9H,8H2,1-4H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5577 kcal/mol

Physical Properties
Molecular Weight: 237.299 g/mol	logS: -2.36252	SlogP: 2.0896	Reactive groups: 0

Topological Properties
Globularity: 0.0322843	Sterimol/B1: 2.51451	Sterimol/B2: 3.46028	Sterimol/B3: 4.6942
Sterimol/B4: 5.23517	Sterimol/L: 15.6209

Surface and Volume Properties
Accessible surface: 479.782	Positive charged surface: 366.852	Negative charged surface: 112.93	Volume: 243.625
Hydrophobic surface: 399.652	Hydrophilic surface: 80.13

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.