MMsINC Database Search


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MMsINC code: MMs03235326

Type: Neutral
Formula: C₁₄H₁₉NO₃

SMILES:

O(C(=O)C(=O)Nc1ccc(cc1)CCCC)CC

InChI:

InChI=1/C14H19NO3/c1-3-5-6-11-7-9-12(10-8-11)15-13(16)14(17)18-4-2/h7-10H,3-6H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9123 kcal/mol

Physical Properties
Molecular Weight: 249.31 g/mol	logS: -4.34193	SlogP: 2.53077	Reactive groups: 0

Topological Properties
Globularity: 0.0347283	Sterimol/B1: 2.43441	Sterimol/B2: 2.50432	Sterimol/B3: 4.35291
Sterimol/B4: 5.82086	Sterimol/L: 18.5922

Surface and Volume Properties
Accessible surface: 532.929	Positive charged surface: 360.502	Negative charged surface: 172.427	Volume: 253.375
Hydrophobic surface: 392.089	Hydrophilic surface: 140.84

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.