MMsINC Database Search


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MMsINC code: MMs02912777

Type: Neutral
Formula: C₁₄H₂₁NO₃

SMILES:

O(C(C(=O)NCCCOCC)C)c1ccccc1

InChI:

InChI=1/C14H21NO3/c1-3-17-11-7-10-15-14(16)12(2)18-13-8-5-4-6-9-13/h4-6,8-9,12H,3,7,10-11H2,1-2H3,(H,15,16)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.611 kcal/mol

Physical Properties
Molecular Weight: 251.326 g/mol	logS: -2.60666	SlogP: 1.9967	Reactive groups: 0

Topological Properties
Globularity: 0.0335725	Sterimol/B1: 2.58252	Sterimol/B2: 3.04035	Sterimol/B3: 4.47052
Sterimol/B4: 4.69562	Sterimol/L: 19.2955

Surface and Volume Properties
Accessible surface: 549.456	Positive charged surface: 383.183	Negative charged surface: 166.273	Volume: 262
Hydrophobic surface: 451.555	Hydrophilic surface: 97.901

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.