MMsINC Database Search


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MMsINC code: MMs00754448

Type: Neutral
Formula: C₁₆H₁₅NO₃

SMILES:

OC(=O)c1ccccc1-c1ccccc1C(=O)NCC

InChI:

InChI=1/C16H15NO3/c1-2-17-15(18)13-9-5-3-7-11(13)12-8-4-6-10-14(12)16(19)20/h3-10H,2H2,1H3,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6525 kcal/mol

Physical Properties
Molecular Weight: 269.3 g/mol	logS: -4.254	SlogP: 2.8015	Reactive groups: 0

Topological Properties
Globularity: 0.21138	Sterimol/B1: 3.34056	Sterimol/B2: 3.38489	Sterimol/B3: 5.4087
Sterimol/B4: 7.3406	Sterimol/L: 12.1014

Surface and Volume Properties
Accessible surface: 486.272	Positive charged surface: 304.996	Negative charged surface: 179.887	Volume: 258.5
Hydrophobic surface: 377.361	Hydrophilic surface: 108.911

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

MMs00754449
CHEMBRIDGE-ZINC03683794