MMsINC Database Search


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MMsINC code: MMs00620676

Type: Neutral
Formula: C₁₃H₁₉NO₄

SMILES:

O(C)c1cc(OC)ccc1C(=O)NC(COC)C

InChI:

InChI=1/C13H19NO4/c1-9(8-16-2)14-13(15)11-6-5-10(17-3)7-12(11)18-4/h5-7,9H,8H2,1-4H3,(H,14,15)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8477 kcal/mol

Physical Properties
Molecular Weight: 253.298 g/mol	logS: -2.10162	SlogP: 1.4685	Reactive groups: 0

Topological Properties
Globularity: 0.0427187	Sterimol/B1: 2.14465	Sterimol/B2: 4.29566	Sterimol/B3: 4.38846
Sterimol/B4: 6.35051	Sterimol/L: 14.5532

Surface and Volume Properties
Accessible surface: 513.198	Positive charged surface: 420.901	Negative charged surface: 92.297	Volume: 251.25
Hydrophobic surface: 447.072	Hydrophilic surface: 66.126

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.