MMsINC Database Search


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MMsINC code: MMs01358411

Type: Neutral
Formula: C₁₇H₁₆N₂O₅

SMILES:

Oc1c(cccc1C)C(OCC(=O)Nc1ccc(cc1)C(=O)N)=O

InChI:

InChI=1/C17H16N2O5/c1-10-3-2-4-13(15(10)21)17(23)24-9-14(20)19-12-7-5-11(6-8-12)16(18)22/h2-8,21H,9H2,1H3,(H2,18,22)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0523 kcal/mol

Physical Properties
Molecular Weight: 328.324 g/mol	logS: -3.81368	SlogP: 1.59502	Reactive groups: 0

Topological Properties
Globularity: 0.0121361	Sterimol/B1: 2.58839	Sterimol/B2: 2.74325	Sterimol/B3: 4.21867
Sterimol/B4: 4.72467	Sterimol/L: 19.5606

Surface and Volume Properties
Accessible surface: 591.881	Positive charged surface: 356.699	Negative charged surface: 235.182	Volume: 298.125
Hydrophobic surface: 372.623	Hydrophilic surface: 219.258

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.