MMsINC Database Search


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MMsINC code: MMs00829332

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

O(C(=O)C)c1ccccc1C(=O)NCCc1ccccc1

InChI:

InChI=1/C17H17NO3/c1-13(19)21-16-10-6-5-9-15(16)17(20)18-12-11-14-7-3-2-4-8-14/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)=69.5128 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -3.7139	SlogP: 2.58437	Reactive groups: 0

Topological Properties
Globularity: 0.0530176	Sterimol/B1: 2.04429	Sterimol/B2: 3.55748	Sterimol/B3: 3.69933
Sterimol/B4: 8.89157	Sterimol/L: 16.0289

Surface and Volume Properties
Accessible surface: 551.149	Positive charged surface: 320.389	Negative charged surface: 230.76	Volume: 282
Hydrophobic surface: 486.639	Hydrophilic surface: 64.51

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.