MMsINC Database Search


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MMsINC code: MMs02805373

Type: Neutral
Formula: C₁₆H₁₄N₂O₃

SMILES:

O(C(=O)c1[nH]c2c(cccc2)c1C(O)c1ncccc1)C

InChI:

InChI=1/C16H14N2O3/c1-21-16(20)14-13(10-6-2-3-7-11(10)18-14)15(19)12-8-4-5-9-17-12/h2-9,15,18-19H,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5153 kcal/mol

Physical Properties
Molecular Weight: 282.299 g/mol	logS: -2.64313	SlogP: 2.5267	Reactive groups: 0

Topological Properties
Globularity: 0.149752	Sterimol/B1: 2.9692	Sterimol/B2: 3.94598	Sterimol/B3: 4.65414
Sterimol/B4: 7.86814	Sterimol/L: 12.8546

Surface and Volume Properties
Accessible surface: 497.973	Positive charged surface: 323.436	Negative charged surface: 171.265	Volume: 265.75
Hydrophobic surface: 404.109	Hydrophilic surface: 93.864

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.