MMsINC Database Search


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MMsINC code: MMs01476297

Type: Neutral
Formula: C₁₆H₂₁NO₃

SMILES:

O(CC(=O)NC1CCCCC1)c1cc(ccc1)C(=O)C

InChI:

InChI=1/C16H21NO3/c1-12(18)13-6-5-9-15(10-13)20-11-16(19)17-14-7-3-2-4-8-14/h5-6,9-10,14H,2-4,7-8,11H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3694 kcal/mol

Physical Properties
Molecular Weight: 275.348 g/mol	logS: -3.39124	SlogP: 2.7169	Reactive groups: 0

Topological Properties
Globularity: 0.0271312	Sterimol/B1: 3.11916	Sterimol/B2: 3.36106	Sterimol/B3: 3.38615
Sterimol/B4: 5.12102	Sterimol/L: 18.4062

Surface and Volume Properties
Accessible surface: 549.369	Positive charged surface: 365.972	Negative charged surface: 183.396	Volume: 277.875
Hydrophobic surface: 453.374	Hydrophilic surface: 95.995

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.