MMsINC Database Search


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MMsINC code: MMs00107023

Type: Neutral
Formula: C₁₆H₁₉NO₃

SMILES:

OC(=O)C1CCCCC1C(=O)N1CCc2c1cccc2

InChI:

InChI=1/C16H19NO3/c18-15(12-6-2-3-7-13(12)16(19)20)17-10-9-11-5-1-4-8-14(11)17/h1,4-5,8,12-13H,2-3,6-7,9-10H2,(H,19,20)/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4159 kcal/mol

Physical Properties
Molecular Weight: 273.332 g/mol	logS: -2.75647	SlogP: 2.46667	Reactive groups: 0

Topological Properties
Globularity: 0.181834	Sterimol/B1: 3.35231	Sterimol/B2: 3.43783	Sterimol/B3: 4.58717
Sterimol/B4: 5.30902	Sterimol/L: 12.8101

Surface and Volume Properties
Accessible surface: 477.655	Positive charged surface: 320.472	Negative charged surface: 157.183	Volume: 263.5
Hydrophobic surface: 392.122	Hydrophilic surface: 85.533

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00107024
ASINEX-ZINC00280288