MMsINC Database Search


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MMsINC code: MMs02702833

Type: Neutral
Formula: C₁₈H₁₇NO₃

SMILES:

O(C(=O)c1cccnc1)CC(=O)c1cc2CCCCc2cc1

InChI:

InChI=1/C18H17NO3/c20-17(12-22-18(21)16-6-3-9-19-11-16)15-8-7-13-4-1-2-5-14(13)10-15/h3,6-11H,1-2,4-5,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9498 kcal/mol

Physical Properties
Molecular Weight: 295.338 g/mol	logS: -4.48396	SlogP: 3.00004	Reactive groups: 0

Topological Properties
Globularity: 0.0100921	Sterimol/B1: 2.94045	Sterimol/B2: 2.95997	Sterimol/B3: 3.97155
Sterimol/B4: 4.23192	Sterimol/L: 18.6962

Surface and Volume Properties
Accessible surface: 550.792	Positive charged surface: 370.639	Negative charged surface: 180.152	Volume: 287.875
Hydrophobic surface: 460.123	Hydrophilic surface: 90.669

Pharmacophoric Properties
Hydrogen bond donors: 0	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.