MMsINC Database Search


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MMsINC code: MMs01642194

Type: Neutral
Formula: C₂₀H₁₇NO₄

SMILES:

OC(=O)c1c2c(nc(C(O)=O)c1-c1ccc(cc1)C(C)C)cccc2

InChI:

InChI=1/C20H17NO4/c1-11(2)12-7-9-13(10-8-12)16-17(19(22)23)14-5-3-4-6-15(14)21-18(16)20(24)25/h3-11H,1-2H3,(H,22,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.161 kcal/mol

Physical Properties
Molecular Weight: 335.359 g/mol	logS: -5.99588	SlogP: 4.4216	Reactive groups: 0

Topological Properties
Globularity: 0.0538287	Sterimol/B1: 2.45001	Sterimol/B2: 4.49052	Sterimol/B3: 5.48132
Sterimol/B4: 5.57771	Sterimol/L: 16.4352

Surface and Volume Properties
Accessible surface: 569.589	Positive charged surface: 338.799	Negative charged surface: 224.885	Volume: 311.875
Hydrophobic surface: 352.518	Hydrophilic surface: 217.071

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs01642195
ENAMINE-ZINC05837295