MMsINC Database Search


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MMsINC code: MMs02690813

Type: Neutral
Formula: C₁₅H₂₁NO₃

SMILES:

O(C(=O)c1ccccc1NC(=O)C(CC)CC)CC

InChI:

InChI=1/C15H21NO3/c1-4-11(5-2)14(17)16-13-10-8-7-9-12(13)15(18)19-6-3/h7-11H,4-6H2,1-3H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.913 kcal/mol

Physical Properties
Molecular Weight: 263.337 g/mol	logS: -3.73725	SlogP: 3.238	Reactive groups: 0

Topological Properties
Globularity: 0.0358125	Sterimol/B1: 2.41125	Sterimol/B2: 2.79429	Sterimol/B3: 2.98852
Sterimol/B4: 9.38253	Sterimol/L: 14.6326

Surface and Volume Properties
Accessible surface: 528.54	Positive charged surface: 361.383	Negative charged surface: 167.157	Volume: 270.875
Hydrophobic surface: 415.284	Hydrophilic surface: 113.256

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.