MMsINC Database Search


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MMsINC code: MMs02874105

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

O(CCC)c1ccc(cc1)-c1cc(ccc1)CON=C=O

InChI:

InChI=1/C17H17NO3/c1-2-10-20-17-8-6-15(7-9-17)16-5-3-4-14(11-16)12-21-18-13-19/h3-9,11H,2,10,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1377 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -4.39775	SlogP: 4.1762	Reactive groups: 1

Topological Properties
Globularity: 0.0248602	Sterimol/B1: 2.81852	Sterimol/B2: 3.94702	Sterimol/B3: 4.4208
Sterimol/B4: 6.53571	Sterimol/L: 17.4284

Surface and Volume Properties
Accessible surface: 573.633	Positive charged surface: 332.961	Negative charged surface: 229.6	Volume: 281.875
Hydrophobic surface: 418.184	Hydrophilic surface: 155.449

Pharmacophoric Properties
Hydrogen bond donors: 0	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.