MMsINC Database Search


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MMsINC code: MMs00754155

Type: Neutral
Formula: C₁₆H₁₅NO₃

SMILES:

OC(=O)c1ccccc1-c1ccccc1C(=O)N(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5413 kcal/mol

Physical Properties
Molecular Weight: 269.3 g/mol	logS: -3.8208	SlogP: 2.7536	Reactive groups: 0

Topological Properties
Globularity: 0.226333	Sterimol/B1: 2.20152	Sterimol/B2: 2.47506	Sterimol/B3: 5.4772
Sterimol/B4: 8.64888	Sterimol/L: 11.5658

Surface and Volume Properties
Accessible surface: 460.456	Positive charged surface: 312.44	Negative charged surface: 147.165	Volume: 258.375
Hydrophobic surface: 385.976	Hydrophilic surface: 74.48

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00754156
CHEMBRIDGE-ZINC03681399