MMsINC Database Search


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MMsINC code: MMs02163590

Type: Neutral
Formula: C₁₇H₂₃NO₃

SMILES:

O(C(=O)CNC(=O)C(C1CCCC1)c1ccccc1)CC

InChI:

InChI=1/C17H23NO3/c1-2-21-15(19)12-18-17(20)16(14-10-6-7-11-14)13-8-4-3-5-9-13/h3-5,8-9,14,16H,2,6-7,10-12H2,1H3,(H,18,20)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2258 kcal/mol

Physical Properties
Molecular Weight: 289.375 g/mol	logS: -4.48847	SlogP: 2.6397	Reactive groups: 1

Topological Properties
Globularity: 0.0803734	Sterimol/B1: 3.53671	Sterimol/B2: 3.85392	Sterimol/B3: 5.01047
Sterimol/B4: 6.91833	Sterimol/L: 16.334

Surface and Volume Properties
Accessible surface: 578.256	Positive charged surface: 403.569	Negative charged surface: 174.687	Volume: 298.75
Hydrophobic surface: 480.03	Hydrophilic surface: 98.226

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.