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MMsINC code: MMs02446883

Type: Neutral
Formula: C₁₄H₁₇NO₃

SMILES:

OC(=O)c1ccccc1C(=O)N1CCCCC1C

InChI:

InChI=1/C14H17NO3/c1-10-6-4-5-9-15(10)13(16)11-7-2-3-8-12(11)14(17)18/h2-3,7-8,10H,4-6,9H2,1H3,(H,17,18)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9698 kcal/mol

Physical Properties
Molecular Weight: 247.294 g/mol	logS: -2.47578	SlogP: 2.3994	Reactive groups: 0

Topological Properties
Globularity: 0.208098	Sterimol/B1: 2.42133	Sterimol/B2: 3.1534	Sterimol/B3: 5.08521
Sterimol/B4: 5.85272	Sterimol/L: 12.1703

Surface and Volume Properties
Accessible surface: 445.825	Positive charged surface: 307.708	Negative charged surface: 138.117	Volume: 239.25
Hydrophobic surface: 339.31	Hydrophilic surface: 106.515

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02446884
NCID-ZINC05187332