MMsINC Database Search


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MMsINC code: MMs02604676

Type: Neutral
Formula: C₂₂H₁₇NO₄

SMILES:

O1c2c(cc(cc2)C)C(=O)c2cc(C(OCc3ccccc3)=O)c(nc12)C

InChI:

InChI=1/C22H17NO4/c1-13-8-9-19-17(10-13)20(24)18-11-16(14(2)23-21(18)27-19)22(25)26-12-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2806 kcal/mol

Physical Properties
Molecular Weight: 359.381 g/mol	logS: -5.9967	SlogP: 4.65854	Reactive groups: 0

Topological Properties
Globularity: 0.0328013	Sterimol/B1: 2.6782	Sterimol/B2: 3.43363	Sterimol/B3: 3.96199
Sterimol/B4: 9.30975	Sterimol/L: 17.3614

Surface and Volume Properties
Accessible surface: 628.759	Positive charged surface: 368.245	Negative charged surface: 260.514	Volume: 338.875
Hydrophobic surface: 534.512	Hydrophilic surface: 94.247

Pharmacophoric Properties
Hydrogen bond donors: 0	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.