MMsINC Database Search


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MMsINC code: MMs01199105

Type: Neutral
Formula: C₁₇H₁₉NO₄

SMILES:

O(C(C(=O)c1c(C)c([nH]c1C)C(OC)=O)C)c1ccccc1

InChI:

InChI=1/C17H19NO4/c1-10-14(11(2)18-15(10)17(20)21-4)16(19)12(3)22-13-8-6-5-7-9-13/h5-9,12,18H,1-4H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4271 kcal/mol

Physical Properties
Molecular Weight: 301.342 g/mol	logS: -3.31345	SlogP: 3.06834	Reactive groups: 0

Topological Properties
Globularity: 0.0803758	Sterimol/B1: 2.0264	Sterimol/B2: 3.59252	Sterimol/B3: 4.93751
Sterimol/B4: 7.14044	Sterimol/L: 17.3681

Surface and Volume Properties
Accessible surface: 558.533	Positive charged surface: 344.224	Negative charged surface: 214.309	Volume: 294.5
Hydrophobic surface: 438.66	Hydrophilic surface: 119.873

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.