MMsINC Database Search


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MMsINC code: MMs00113329

Type: Neutral
Formula: C₁₆H₂₁NO₃

SMILES:

OC(=O)C1CCCCC1C(=O)NCCc1ccccc1

InChI:

InChI=1/C16H21NO3/c18-15(13-8-4-5-9-14(13)16(19)20)17-11-10-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2,(H,17,18)(H,19,20)/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3951 kcal/mol

Physical Properties
Molecular Weight: 275.348 g/mol	logS: -2.6841	SlogP: 2.23627	Reactive groups: 0

Topological Properties
Globularity: 0.0893044	Sterimol/B1: 2.51192	Sterimol/B2: 4.40828	Sterimol/B3: 4.73562
Sterimol/B4: 5.00266	Sterimol/L: 14.865

Surface and Volume Properties
Accessible surface: 523.64	Positive charged surface: 347.373	Negative charged surface: 176.268	Volume: 275.375
Hydrophobic surface: 422.151	Hydrophilic surface: 101.489

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

MMs00113330
ASINEX-ZINC00299808