MMsINC Database Search


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MMsINC code: MMs03749158

Type: Neutral
Formula: C₁₄H₁₉NO₃

SMILES:

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

InChI:

InChI=1/C14H19NO3/c1-3-18-14(17)6-4-5-13(16)15-12-9-7-11(2)8-10-12/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)=42.4413 kcal/mol

Physical Properties
Molecular Weight: 249.31 g/mol	logS: -2.76188	SlogP: 2.66692	Reactive groups: 1

Topological Properties
Globularity: 0.0167911	Sterimol/B1: 2.53841	Sterimol/B2: 2.96048	Sterimol/B3: 3.45414
Sterimol/B4: 4.2154	Sterimol/L: 19.0956

Surface and Volume Properties
Accessible surface: 533.376	Positive charged surface: 363.814	Negative charged surface: 169.561	Volume: 253.375
Hydrophobic surface: 427.602	Hydrophilic surface: 105.774

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.