MMsINC Database Search


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MMsINC code: MMs00441739

Type: Neutral
Formula: C₁₆H₂₁NO₃

SMILES:

OC(=O)CC(NC(=O)C1CCCCC1)c1ccccc1

InChI:

InChI=1/C16H21NO3/c18-15(19)11-14(12-7-3-1-4-8-12)17-16(20)13-9-5-2-6-10-13/h1,3-4,7-8,13-14H,2,5-6,9-11H2,(H,17,20)(H,18,19)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0678 kcal/mol

Physical Properties
Molecular Weight: 275.348 g/mol	logS: -3.26329	SlogP: 2.9944	Reactive groups: 0

Topological Properties
Globularity: 0.0777482	Sterimol/B1: 2.28654	Sterimol/B2: 3.32471	Sterimol/B3: 3.34379
Sterimol/B4: 7.60336	Sterimol/L: 14.0544

Surface and Volume Properties
Accessible surface: 521.68	Positive charged surface: 351.278	Negative charged surface: 170.403	Volume: 273.125
Hydrophobic surface: 412.941	Hydrophilic surface: 108.739

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

MMs00441740
ASINEX-ZINC06645101