MMsINC Database Search


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MMsINC code: MMs01153715

Type: Neutral
Formula: C₁₄H₁₉NO₃

SMILES:

O1CCOc2c1cc(NC(=O)CCCCC)cc2

InChI:

InChI=1/C14H19NO3/c1-2-3-4-5-14(16)15-11-6-7-12-13(10-11)18-9-8-17-12/h6-7,10H,2-5,8-9H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4897 kcal/mol

Physical Properties
Molecular Weight: 249.31 g/mol	logS: -3.59136	SlogP: 2.9766	Reactive groups: 0

Topological Properties
Globularity: 0.0248011	Sterimol/B1: 3.02042	Sterimol/B2: 3.34865	Sterimol/B3: 3.60326
Sterimol/B4: 4.24765	Sterimol/L: 18.1028

Surface and Volume Properties
Accessible surface: 503.403	Positive charged surface: 383.106	Negative charged surface: 120.297	Volume: 249.875
Hydrophobic surface: 418.753	Hydrophilic surface: 84.65

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.