MMsINC Database Search


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MMsINC code: MMs01331244

Type: Neutral
Formula: C₂₀H₁₇NO₄

SMILES:

O(C)c1cc2c(cc1C(OCC(=O)Nc1ccccc1)=O)cccc2

InChI:

InChI=1/C20H17NO4/c1-24-18-12-15-8-6-5-7-14(15)11-17(18)20(23)25-13-19(22)21-16-9-3-2-4-10-16/h2-12H,13H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.768 kcal/mol

Physical Properties
Molecular Weight: 335.359 g/mol	logS: -5.6913	SlogP: 3.6439	Reactive groups: 0

Topological Properties
Globularity: 0.0104237	Sterimol/B1: 2.56497	Sterimol/B2: 2.66678	Sterimol/B3: 2.83432
Sterimol/B4: 9.42197	Sterimol/L: 17.8892

Surface and Volume Properties
Accessible surface: 608.952	Positive charged surface: 373.331	Negative charged surface: 224.516	Volume: 317.5
Hydrophobic surface: 524.674	Hydrophilic surface: 84.278

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.