MMsINC Database Search


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MMsINC code: MMs01455248

Type: Neutral
Formula: C₂₀H₁₇NO₄

SMILES:

Oc1c(cccc1C)C(OCC(=O)Nc1c2c(ccc1)cccc2)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.166 kcal/mol

Physical Properties
Molecular Weight: 335.359 g/mol	logS: -5.43944	SlogP: 3.64932	Reactive groups: 0

Topological Properties
Globularity: 0.0156287	Sterimol/B1: 2.79576	Sterimol/B2: 3.23595	Sterimol/B3: 4.02994
Sterimol/B4: 5.74281	Sterimol/L: 19.1774

Surface and Volume Properties
Accessible surface: 602.534	Positive charged surface: 342.946	Negative charged surface: 247.652	Volume: 317.875
Hydrophobic surface: 496.314	Hydrophilic surface: 106.22

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.