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MMsINC code: MMs03916554

Type: Neutral
Formula: C₂₂H₁₇NO₄

SMILES:

O1C2=CC(=O)C=CC2=C(c2c1cc(N(C)C)cc2)c1ccccc1C(O)=O

InChI:

InChI=1/C22H17NO4/c1-23(2)13-7-9-17-19(11-13)27-20-12-14(24)8-10-18(20)21(17)15-5-3-4-6-16(15)22(25)26/h3-12H,1-2H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.23 kcal/mol

Physical Properties
Molecular Weight: 359.381 g/mol	logS: -5.62496	SlogP: 3.48519	Reactive groups: 1

Topological Properties
Globularity: 0.119577	Sterimol/B1: 4.10759	Sterimol/B2: 4.17571	Sterimol/B3: 5.02211
Sterimol/B4: 8.43272	Sterimol/L: 13.8116

Surface and Volume Properties
Accessible surface: 582.04	Positive charged surface: 372.048	Negative charged surface: 207.886	Volume: 334.375
Hydrophobic surface: 461.96	Hydrophilic surface: 120.08

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

MMs03916555
SIAL-ZINC04521305