MMsINC Database Search


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MMsINC code: MMs00753700

Type: Neutral
Formula: C₁₆H₁₇NO₃

SMILES:

O1c2c(ccc(NC(=O)C3CCCC3)c2)C(=CC1=O)C

InChI:

InChI=1/C16H17NO3/c1-10-8-15(18)20-14-9-12(6-7-13(10)14)17-16(19)11-4-2-3-5-11/h6-9,11H,2-5H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8806 kcal/mol

Physical Properties
Molecular Weight: 271.316 g/mol	logS: -4.64279	SlogP: 3.1376	Reactive groups: 0

Topological Properties
Globularity: 0.0306273	Sterimol/B1: 2.76012	Sterimol/B2: 2.80855	Sterimol/B3: 3.57911
Sterimol/B4: 6.43329	Sterimol/L: 15.6687

Surface and Volume Properties
Accessible surface: 506.22	Positive charged surface: 322.373	Negative charged surface: 183.847	Volume: 260.5
Hydrophobic surface: 404.939	Hydrophilic surface: 101.281

Pharmacophoric Properties
Hydrogen bond donors: 1	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.