MMsINC Database Search


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MMsINC code: MMs02355084

Type: Neutral
Formula: C₁₄H₂₁NO₃

SMILES:

O(CC)c1ccc(NC(OCCCCC)=O)cc1

InChI:

InChI=1/C14H21NO3/c1-3-5-6-11-18-14(16)15-12-7-9-13(10-8-12)17-4-2/h7-10H,3-6,11H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3222 kcal/mol

Physical Properties
Molecular Weight: 251.326 g/mol	logS: -3.6008	SlogP: 3.824	Reactive groups: 0

Topological Properties
Globularity: 0.0165333	Sterimol/B1: 2.50394	Sterimol/B2: 3.15141	Sterimol/B3: 3.29007
Sterimol/B4: 4.55392	Sterimol/L: 20.5215

Surface and Volume Properties
Accessible surface: 550.477	Positive charged surface: 399.002	Negative charged surface: 151.474	Volume: 262.875
Hydrophobic surface: 439.7	Hydrophilic surface: 110.777

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.