MMsINC Database Search


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MMsINC code: MMs01234654

Type: Neutral
Formula: C₂₂H₁₇NO₄

SMILES:

Oc1cc(O)ccc1C(=O)C1N(C(=O)c2c1cccc2)c1ccc(cc1)C

InChI:

InChI=1/C22H17NO4/c1-13-6-8-14(9-7-13)23-20(16-4-2-3-5-17(16)22(23)27)21(26)18-11-10-15(24)12-19(18)25/h2-12,20,24-25H,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.326 kcal/mol

Physical Properties
Molecular Weight: 359.381 g/mol	logS: -5.22055	SlogP: 4.08612	Reactive groups: 0

Topological Properties
Globularity: 0.070366	Sterimol/B1: 3.24956	Sterimol/B2: 4.05251	Sterimol/B3: 4.37434
Sterimol/B4: 8.31417	Sterimol/L: 15.1037

Surface and Volume Properties
Accessible surface: 585.207	Positive charged surface: 320.019	Negative charged surface: 265.188	Volume: 335.125
Hydrophobic surface: 445.359	Hydrophilic surface: 139.848

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: no related molecules available.