MMsINC Database Search


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MMsINC code: MMs00100798

Type: Neutral
Formula: C₁₆H₁₇NO₄

SMILES:

O=C1N(C2CCCCC2)C(=O)c2c1cc(cc2)C(OC)=O

InChI:

InChI=1/C16H17NO4/c1-21-16(20)10-7-8-12-13(9-10)15(19)17(14(12)18)11-5-3-2-4-6-11/h7-9,11H,2-6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9077 kcal/mol

Physical Properties
Molecular Weight: 287.315 g/mol	logS: -3.7876	SlogP: 2.4019	Reactive groups: 0

Topological Properties
Globularity: 0.0472114	Sterimol/B1: 3.62408	Sterimol/B2: 3.62562	Sterimol/B3: 4.01844
Sterimol/B4: 4.4491	Sterimol/L: 17.3681

Surface and Volume Properties
Accessible surface: 516.973	Positive charged surface: 356.285	Negative charged surface: 160.687	Volume: 271.75
Hydrophobic surface: 407.906	Hydrophilic surface: 109.067

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.