MMsINC Database Search


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MMsINC code: MMs00807164

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

O(C)c1ccccc1CNC(=O)c1cc(OC(=O)C)ccc1

InChI:

InChI=1/C17H17NO4/c1-12(19)22-15-8-5-7-13(10-15)17(20)18-11-14-6-3-4-9-16(14)21-2/h3-10H,11H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2031 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -3.70281	SlogP: 2.8169	Reactive groups: 0

Topological Properties
Globularity: 0.0748649	Sterimol/B1: 3.23578	Sterimol/B2: 4.0367	Sterimol/B3: 4.80693
Sterimol/B4: 5.19371	Sterimol/L: 17.3605

Surface and Volume Properties
Accessible surface: 570.704	Positive charged surface: 358.469	Negative charged surface: 212.234	Volume: 287.875
Hydrophobic surface: 480.345	Hydrophilic surface: 90.359

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.