MMsINC Database Search


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MMsINC code: MMs00845331

Type: Neutral
Formula: C₁₇H₁₅NO₄

SMILES:

O(C(=O)c1ccc(NC(=O)C)cc1)CC(=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.406 kcal/mol

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

Topological Properties
Globularity: 0.00550048	Sterimol/B1: 2.48485	Sterimol/B2: 2.53299	Sterimol/B3: 2.84617
Sterimol/B4: 5.84261	Sterimol/L: 19.4701

Surface and Volume Properties
Accessible surface: 561.445	Positive charged surface: 312.677	Negative charged surface: 248.768	Volume: 281.75
Hydrophobic surface: 433.864	Hydrophilic surface: 127.581

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.