MMsINC Database Search


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MMsINC code: MMs01473107

Type: Neutral
Formula: C₂₀H₁₇NO₄

SMILES:

Oc1cc(ccc1C(OCC(=O)Nc1c2c(ccc1)cccc2)=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.928 kcal/mol

Physical Properties
Molecular Weight: 335.359 g/mol	logS: -5.75289	SlogP: 3.64932	Reactive groups: 0

Topological Properties
Globularity: 0.0193159	Sterimol/B1: 2.55153	Sterimol/B2: 3.68821	Sterimol/B3: 3.7972
Sterimol/B4: 5.71757	Sterimol/L: 19.3361

Surface and Volume Properties
Accessible surface: 604.023	Positive charged surface: 346.662	Negative charged surface: 246.932	Volume: 318.75
Hydrophobic surface: 490.128	Hydrophilic surface: 113.895

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: no related molecules available.