MMsINC Database Search


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MMsINC code: MMs02134664

Type: Neutral
Formula: C₁₆H₂₁NO₃

SMILES:

O(c1cc(NC(=O)C2CC2)ccc1OC)C1CCCC1

InChI:

InChI=1/C16H21NO3/c1-19-14-9-8-12(17-16(18)11-6-7-11)10-15(14)20-13-4-2-3-5-13/h8-11,13H,2-7H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0138 kcal/mol

Physical Properties
Molecular Weight: 275.348 g/mol	logS: -2.95251	SlogP: 3.3651	Reactive groups: 0

Topological Properties
Globularity: 0.0585317	Sterimol/B1: 2.14366	Sterimol/B2: 3.26287	Sterimol/B3: 3.55294
Sterimol/B4: 9.6125	Sterimol/L: 15.395

Surface and Volume Properties
Accessible surface: 547.907	Positive charged surface: 403.105	Negative charged surface: 144.802	Volume: 279.25
Hydrophobic surface: 452.459	Hydrophilic surface: 95.448

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.