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MMsINC code: MMs02674641

Type: Neutral
Formula: C₁₄H₁₇NO₃

SMILES:

OC(=O)c1ccccc1C(=O)NC1CCCCC1

InChI:

InChI=1/C14H17NO3/c16-13(15-10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(17)18/h4-5,8-10H,1-3,6-7H2,(H,15,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3929 kcal/mol

Physical Properties
Molecular Weight: 247.294 g/mol	logS: -2.97155	SlogP: 2.4473	Reactive groups: 0

Topological Properties
Globularity: 0.0823961	Sterimol/B1: 2.54074	Sterimol/B2: 3.38113	Sterimol/B3: 3.62124
Sterimol/B4: 7.28787	Sterimol/L: 14.2197

Surface and Volume Properties
Accessible surface: 470.212	Positive charged surface: 318.496	Negative charged surface: 151.717	Volume: 241.25
Hydrophobic surface: 358.844	Hydrophilic surface: 111.368

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

MMs02674642
PUBCHEM-ZINC00398284