MMsINC Database Search


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MMsINC code: MMs00000966

Type: Neutral
Formula: C₁₃H₁₉NO₄

SMILES:

O(C)c1cc(cc(OC)c1)C(N)CC(OCC)=O

InChI:

InChI=1/C13H19NO4/c1-4-18-13(15)8-12(14)9-5-10(16-2)7-11(6-9)17-3/h5-7,12H,4,8,14H2,1-3H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0038 kcal/mol

Physical Properties
Molecular Weight: 253.298 g/mol	logS: -1.76786	SlogP: 1.7523	Reactive groups: 1

Topological Properties
Globularity: 0.0702931	Sterimol/B1: 2.19814	Sterimol/B2: 4.71879	Sterimol/B3: 4.84407
Sterimol/B4: 5.43546	Sterimol/L: 15.7447

Surface and Volume Properties
Accessible surface: 512.156	Positive charged surface: 399.378	Negative charged surface: 112.778	Volume: 250.125
Hydrophobic surface: 387.123	Hydrophilic surface: 125.033

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.