MMsINC Database Search


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MMsINC code: MMs00161622

Type: Neutral
Formula: C₁₆H₁₅NO₃

SMILES:

OC(=O)CCC(=O)Nc1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C16H15NO3/c18-15(10-11-16(19)20)17-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4975 kcal/mol

Physical Properties
Molecular Weight: 269.3 g/mol	logS: -3.77303	SlogP: 3.1569	Reactive groups: 0

Topological Properties
Globularity: 0.0110623	Sterimol/B1: 2.72877	Sterimol/B2: 2.94993	Sterimol/B3: 3.51697
Sterimol/B4: 4.99817	Sterimol/L: 18.5641

Surface and Volume Properties
Accessible surface: 518.232	Positive charged surface: 286.959	Negative charged surface: 220.459	Volume: 260.5
Hydrophobic surface: 375.314	Hydrophilic surface: 142.918

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

MMs00161623
ASINEX-ZINC00781946