MMsINC Database Search


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MMsINC code: MMs01404714

Type: Neutral
Formula: C₁₇H₁₅NO₄

SMILES:

O(C(=O)c1ccccc1)CC(=O)Nc1ccccc1C(=O)C

InChI:

InChI=1/C17H15NO4/c1-12(19)14-9-5-6-10-15(14)18-16(20)11-22-17(21)13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0406 kcal/mol

Physical Properties
Molecular Weight: 297.31 g/mol	logS: -4.07531	SlogP: 2.6847	Reactive groups: 0

Topological Properties
Globularity: 0.0238953	Sterimol/B1: 2.44679	Sterimol/B2: 2.56566	Sterimol/B3: 4.02646
Sterimol/B4: 7.15611	Sterimol/L: 17.0655

Surface and Volume Properties
Accessible surface: 550.66	Positive charged surface: 312.67	Negative charged surface: 237.99	Volume: 283
Hydrophobic surface: 446.499	Hydrophilic surface: 104.161

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.