MMsINC Database Search


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MMsINC code: MMs02224231

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

O(Cc1ccccc1)c1c(NC(=O)C)c(ccc1C)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8107 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -3.54248	SlogP: 3.49702	Reactive groups: 0

Topological Properties
Globularity: 0.0501318	Sterimol/B1: 2.27224	Sterimol/B2: 2.86873	Sterimol/B3: 3.60179
Sterimol/B4: 8.80428	Sterimol/L: 15.1108

Surface and Volume Properties
Accessible surface: 516.736	Positive charged surface: 304.654	Negative charged surface: 212.083	Volume: 286.375
Hydrophobic surface: 392.59	Hydrophilic surface: 124.146

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02224232
NCID-ZINC01562230