MMsINC Database Search


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MMsINC code: MMs01228917

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

O(C(=O)c1ccccc1NC(=O)c1ccc(cc1)C)CC

InChI:

InChI=1/C17H17NO3/c1-3-21-17(20)14-6-4-5-7-15(14)18-16(19)13-10-8-12(2)9-11-13/h4-11H,3H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4047 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -4.53773	SlogP: 3.42402	Reactive groups: 0

Topological Properties
Globularity: 0.029002	Sterimol/B1: 2.50861	Sterimol/B2: 2.5704	Sterimol/B3: 3.08225
Sterimol/B4: 9.58164	Sterimol/L: 14.9601

Surface and Volume Properties
Accessible surface: 545.023	Positive charged surface: 337.97	Negative charged surface: 207.053	Volume: 279.375
Hydrophobic surface: 464.606	Hydrophilic surface: 80.417

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.