MMsINC Database Search


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MMsINC code: MMs00259046

Type: Neutral
Formula: C₁₄H₁₉NO₃

SMILES:

OC(=O)CCCCCNC(=O)Cc1ccccc1

InChI:

InChI=1/C14H19NO3/c16-13(11-12-7-3-1-4-8-12)15-10-6-2-5-9-14(17)18/h1,3-4,7-8H,2,5-6,9-11H2,(H,15,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7676 kcal/mol

Physical Properties
Molecular Weight: 249.31 g/mol	logS: -2.07555	SlogP: 1.99027	Reactive groups: 0

Topological Properties
Globularity: 0.0400753	Sterimol/B1: 2.097	Sterimol/B2: 3.6156	Sterimol/B3: 3.64301
Sterimol/B4: 4.24535	Sterimol/L: 19.2157

Surface and Volume Properties
Accessible surface: 531.841	Positive charged surface: 361.716	Negative charged surface: 170.125	Volume: 254.625
Hydrophobic surface: 389.185	Hydrophilic surface: 142.656

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00259047
ASINEX-ZINC01837657