MMsINC Database Search


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MMsINC code: MMs02757667

Type: Neutral
Formula: C₁₄H₂₁NO₂

SMILES:

O(CC)c1ccccc1C(=O)NC(CCC)C

InChI:

InChI=1/C14H21NO2/c1-4-8-11(3)15-14(16)12-9-6-7-10-13(12)17-5-2/h6-7,9-11H,4-5,8H2,1-3H3,(H,15,16)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7302 kcal/mol

Physical Properties
Molecular Weight: 235.327 g/mol	logS: -3.28001	SlogP: 3.0037	Reactive groups: 0

Topological Properties
Globularity: 0.109255	Sterimol/B1: 2.49785	Sterimol/B2: 5.00772	Sterimol/B3: 5.12068
Sterimol/B4: 5.65192	Sterimol/L: 14.2223

Surface and Volume Properties
Accessible surface: 509.11	Positive charged surface: 354.141	Negative charged surface: 154.969	Volume: 253.5
Hydrophobic surface: 414.579	Hydrophilic surface: 94.531

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