MMsINC Database Search


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MMsINC code: MMs02867381

Type: Neutral
Formula: C₁₄H₂₁NO₂

SMILES:

O(C)c1ccc(cc1)C(=O)NCCCCCC

InChI:

InChI=1/C14H21NO2/c1-3-4-5-6-11-15-14(16)12-7-9-13(17-2)10-8-12/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)=36.5042 kcal/mol

Physical Properties
Molecular Weight: 235.327 g/mol	logS: -3.65603	SlogP: 3.0053	Reactive groups: 0

Topological Properties
Globularity: 0.0133988	Sterimol/B1: 2.37505	Sterimol/B2: 2.3765	Sterimol/B3: 2.64721
Sterimol/B4: 5.68524	Sterimol/L: 18.6827

Surface and Volume Properties
Accessible surface: 524.091	Positive charged surface: 386.634	Negative charged surface: 137.457	Volume: 254.5
Hydrophobic surface: 446.461	Hydrophilic surface: 77.63

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.