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MMsINC code: MMs01738890

Type: Neutral
Formula: C₁₄H₁₇NO₃

SMILES:

O(C(=O)CCC(=O)N1CCCc2c1cccc2)C

InChI:

InChI=1/C14H17NO3/c1-18-14(17)9-8-13(16)15-10-4-6-11-5-2-3-7-12(11)15/h2-3,5,7H,4,6,8-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1362 kcal/mol

Physical Properties
Molecular Weight: 247.294 g/mol	logS: -2.03863	SlogP: 1.91897	Reactive groups: 1

Topological Properties
Globularity: 0.0262249	Sterimol/B1: 2.76157	Sterimol/B2: 3.21456	Sterimol/B3: 4.89796
Sterimol/B4: 5.00059	Sterimol/L: 15.7514

Surface and Volume Properties
Accessible surface: 483.412	Positive charged surface: 348.343	Negative charged surface: 135.068	Volume: 241.25
Hydrophobic surface: 418.067	Hydrophilic surface: 65.345

Pharmacophoric Properties
Hydrogen bond donors: 0	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.