MMsINC Database Search


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MMsINC code: MMs01826362

Type: Neutral
Formula: C₁₅H₁₉NO₃

SMILES:

O(CCCC)c1ccc(cc1)CC1CC(=O)NC1=O

InChI:

InChI=1/C15H19NO3/c1-2-3-8-19-13-6-4-11(5-7-13)9-12-10-14(17)16-15(12)18/h4-7,12H,2-3,8-10H2,1H3,(H,16,17,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.2366 kcal/mol

Physical Properties
Molecular Weight: 261.321 g/mol	logS: -2.86161	SlogP: 2.07067	Reactive groups: 0

Topological Properties
Globularity: 0.0364874	Sterimol/B1: 2.4155	Sterimol/B2: 3.61043	Sterimol/B3: 3.71453
Sterimol/B4: 3.96719	Sterimol/L: 18.2671

Surface and Volume Properties
Accessible surface: 520.216	Positive charged surface: 348.129	Negative charged surface: 172.087	Volume: 259.5
Hydrophobic surface: 374.073	Hydrophilic surface: 146.143

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.