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MMsINC code: MMs00836994

Type: Neutral
Formula: C₁₄H₁₇NO₃

SMILES:

OC(=O)c1ccc(NC(=O)C2CCCCC2)cc1

InChI:

InChI=1/C14H17NO3/c16-13(10-4-2-1-3-5-10)15-12-8-6-11(7-9-12)14(17)18/h6-10H,1-5H2,(H,15,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4063 kcal/mol

Physical Properties
Molecular Weight: 247.294 g/mol	logS: -3.41089	SlogP: 2.9036	Reactive groups: 0

Topological Properties
Globularity: 0.0512565	Sterimol/B1: 2.44241	Sterimol/B2: 2.77574	Sterimol/B3: 3.83808
Sterimol/B4: 4.90215	Sterimol/L: 16.2691

Surface and Volume Properties
Accessible surface: 481.679	Positive charged surface: 319.535	Negative charged surface: 162.144	Volume: 239.875
Hydrophobic surface: 352.335	Hydrophilic surface: 129.344

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00836995
CHEMDIV-ZINC00188355