MMsINC Database Search


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MMsINC code: MMs01450567

Type: Neutral
Formula: C₁₇H₂₃NO₃

SMILES:

O(C(=O)c1ccc(cc1)C)CC(=O)NC1CCCCC1C

InChI:

InChI=1/C17H23NO3/c1-12-7-9-14(10-8-12)17(20)21-11-16(19)18-15-6-4-3-5-13(15)2/h7-10,13,15H,3-6,11H2,1-2H3,(H,18,19)/t13-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6759 kcal/mol

Physical Properties
Molecular Weight: 289.375 g/mol	logS: -4.08601	SlogP: 2.84672	Reactive groups: 0

Topological Properties
Globularity: 0.0392089	Sterimol/B1: 3.04209	Sterimol/B2: 3.24189	Sterimol/B3: 4.01756
Sterimol/B4: 5.20847	Sterimol/L: 18.2814

Surface and Volume Properties
Accessible surface: 576.05	Positive charged surface: 383.499	Negative charged surface: 192.552	Volume: 297.125
Hydrophobic surface: 478.573	Hydrophilic surface: 97.477

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

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.