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MMsINC code: MMs01257003

Type: Neutral
Formula: C₂₀H₁₈N₂O₅

SMILES:

O=C1N(C(=O)CC1Nc1cc(ccc1C)C(O)=O)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C20H18N2O5/c1-11-3-4-14(20(26)27)9-16(11)21-17-10-18(24)22(19(17)25)15-7-5-13(6-8-15)12(2)23/h3-9,17,21H,10H2,1-2H3,(H,26,27)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.704 kcal/mol

Physical Properties
Molecular Weight: 366.373 g/mol	logS: -3.93199	SlogP: 2.63982	Reactive groups: 0

Topological Properties
Globularity: 0.107772	Sterimol/B1: 2.1255	Sterimol/B2: 2.85076	Sterimol/B3: 6.06559
Sterimol/B4: 8.3878	Sterimol/L: 17.1319

Surface and Volume Properties
Accessible surface: 618.938	Positive charged surface: 341.63	Negative charged surface: 277.308	Volume: 335.375
Hydrophobic surface: 411.047	Hydrophilic surface: 207.891

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01257004
ENAMINE-ZINC02623510