MMsINC Database Search


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MMsINC code: MMs01230955

Type: Neutral
Formula: C₁₇H₁₉NO₄

SMILES:

O(C)c1cc(NC(=O)C(Oc2ccccc2)C)ccc1OC

InChI:

InChI=1/C17H19NO4/c1-12(22-14-7-5-4-6-8-14)17(19)18-13-9-10-15(20-2)16(11-13)21-3/h4-12H,1-3H3,(H,18,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.044 kcal/mol

Physical Properties
Molecular Weight: 301.342 g/mol	logS: -3.85966	SlogP: 3.1098	Reactive groups: 0

Topological Properties
Globularity: 0.0495272	Sterimol/B1: 1.969	Sterimol/B2: 4.38598	Sterimol/B3: 5.184
Sterimol/B4: 5.3125	Sterimol/L: 17.8451

Surface and Volume Properties
Accessible surface: 576.093	Positive charged surface: 394.586	Negative charged surface: 181.507	Volume: 293.875
Hydrophobic surface: 494.264	Hydrophilic surface: 81.829

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.