MMsINC Database Search


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MMsINC code: MMs01380366

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

O(C(=O)CCNC(=O)c1ccc(cc1)-c1ccccc1)C

InChI:

InChI=1/C17H17NO3/c1-21-16(19)11-12-18-17(20)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5111 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -4.24748	SlogP: 2.6465	Reactive groups: 1

Topological Properties
Globularity: 0.00498563	Sterimol/B1: 2.37544	Sterimol/B2: 2.37639	Sterimol/B3: 3.60502
Sterimol/B4: 5.17737	Sterimol/L: 19.9029

Surface and Volume Properties
Accessible surface: 554.207	Positive charged surface: 329.429	Negative charged surface: 213.707	Volume: 279.625
Hydrophobic surface: 467.849	Hydrophilic surface: 86.358

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.