MMsINC Database Search


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MMsINC code: MMs01473153

Type: Neutral
Formula: C₂₃H₂₁NO₄

SMILES:

Oc1cc(ccc1C(OCC(=O)NC(c1ccccc1)c1ccccc1)=O)C

InChI:

InChI=1/C23H21NO4/c1-16-12-13-19(20(25)14-16)23(27)28-15-21(26)24-22(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-14,22,25H,15H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4292 kcal/mol

Physical Properties
Molecular Weight: 375.424 g/mol	logS: -5.58695	SlogP: 3.85872	Reactive groups: 0

Topological Properties
Globularity: 0.0745436	Sterimol/B1: 3.25942	Sterimol/B2: 5.30677	Sterimol/B3: 5.43409
Sterimol/B4: 5.53862	Sterimol/L: 19.0908

Surface and Volume Properties
Accessible surface: 676.712	Positive charged surface: 389.879	Negative charged surface: 286.833	Volume: 367.5
Hydrophobic surface: 566.225	Hydrophilic surface: 110.487

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: no related molecules available.