MMsINC Database Search


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MMsINC code: MMs00696347

Type: Neutral
Formula: C₁₄H₂₁NO₂

SMILES:

O(CCCC(=O)NC(C)C)c1cc(ccc1)C

InChI:

InChI=1/C14H21NO2/c1-11(2)15-14(16)8-5-9-17-13-7-4-6-12(3)10-13/h4,6-7,10-11H,5,8-9H2,1-3H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3456 kcal/mol

Physical Properties
Molecular Weight: 235.327 g/mol	logS: -2.81986	SlogP: 2.67862	Reactive groups: 0

Topological Properties
Globularity: 0.0237075	Sterimol/B1: 2.31569	Sterimol/B2: 3.01942	Sterimol/B3: 3.46676
Sterimol/B4: 5.60801	Sterimol/L: 17.9885

Surface and Volume Properties
Accessible surface: 534.566	Positive charged surface: 364.501	Negative charged surface: 170.065	Volume: 255.375
Hydrophobic surface: 445.222	Hydrophilic surface: 89.344

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.