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MMsINC code: MMs02341861

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1217 kcal/mol

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

Topological Properties
Globularity: 0.191912	Sterimol/B1: 2.48355	Sterimol/B2: 3.15442	Sterimol/B3: 4.7814
Sterimol/B4: 6.00997	Sterimol/L: 12.0584

Surface and Volume Properties
Accessible surface: 442.436	Positive charged surface: 304.25	Negative charged surface: 138.186	Volume: 238.625
Hydrophobic surface: 334.807	Hydrophilic surface: 107.629

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

MMs02341862
NCID-ZINC01716179