MMsINC Database Search


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MMsINC code: MMs00537462

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

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

InChI:

InChI=1/C17H17NO3/c1-2-21-17(20)15(13-9-5-3-6-10-13)18-16(19)14-11-7-4-8-12-14/h3-12,15H,2H2,1H3,(H,18,19)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.963 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -4.03429	SlogP: 2.8163	Reactive groups: 0

Topological Properties
Globularity: 0.109613	Sterimol/B1: 2.67022	Sterimol/B2: 3.44306	Sterimol/B3: 4.31042
Sterimol/B4: 8.13886	Sterimol/L: 15.5076

Surface and Volume Properties
Accessible surface: 552.576	Positive charged surface: 322.753	Negative charged surface: 229.823	Volume: 281.125
Hydrophobic surface: 467.529	Hydrophilic surface: 85.047

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.