MMsINC Database Search


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MMsINC code: MMs01467731

Type: Neutral
Formula: C₂₃H₁₉NO₅

SMILES:

Oc1ccc(cc1)-c1ccc(cc1)C(OCC(=O)Nc1cc(ccc1)C(=O)C)=O

InChI:

InChI=1/C23H19NO5/c1-15(25)19-3-2-4-20(13-19)24-22(27)14-29-23(28)18-7-5-16(6-8-18)17-9-11-21(26)12-10-17/h2-13,26H,14H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.076 kcal/mol

Physical Properties
Molecular Weight: 389.407 g/mol	logS: -6.13974	SlogP: 4.0573	Reactive groups: 0

Topological Properties
Globularity: 0.0109438	Sterimol/B1: 2.449	Sterimol/B2: 2.45391	Sterimol/B3: 3.61752
Sterimol/B4: 8.61531	Sterimol/L: 20.9538

Surface and Volume Properties
Accessible surface: 681.528	Positive charged surface: 367.177	Negative charged surface: 303.191	Volume: 366.875
Hydrophobic surface: 503.966	Hydrophilic surface: 177.562

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.