MMsINC Database Search


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MMsINC code: MMs02343885

Type: Neutral
Formula: C₁₅H₂₁NO₃

SMILES:

OC(=O)C(NC(=O)c1ccccc1)CCCCCC

InChI:

InChI=1/C15H21NO3/c1-2-3-4-8-11-13(15(18)19)16-14(17)12-9-6-5-7-10-12/h5-7,9-10,13H,2-4,8,11H2,1H3,(H,16,17)(H,18,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9251 kcal/mol

Physical Properties
Molecular Weight: 263.337 g/mol	logS: -4.11671	SlogP: 2.84	Reactive groups: 0

Topological Properties
Globularity: 0.0693974	Sterimol/B1: 2.74618	Sterimol/B2: 3.05741	Sterimol/B3: 3.951
Sterimol/B4: 8.84174	Sterimol/L: 15.6367

Surface and Volume Properties
Accessible surface: 543.295	Positive charged surface: 348.412	Negative charged surface: 194.882	Volume: 271.25
Hydrophobic surface: 403.915	Hydrophilic surface: 139.38

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02343886
NCID-ZINC01718564