MMsINC Database Search


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MMsINC code: MMs00646907

Type: Neutral
Formula: C₂₃H₂₁NO₄

SMILES:

O(CC(=O)Nc1ccccc1C(OC)=O)c1ccc(cc1)-c1ccc(cc1)C

InChI:

InChI=1/C23H21NO4/c1-16-7-9-17(10-8-16)18-11-13-19(14-12-18)28-15-22(25)24-21-6-4-3-5-20(21)23(26)27-2/h3-14H,15H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.328 kcal/mol

Physical Properties
Molecular Weight: 375.424 g/mol	logS: -6.71372	SlogP: 4.46612	Reactive groups: 0

Topological Properties
Globularity: 0.00872896	Sterimol/B1: 2.48278	Sterimol/B2: 3.0364	Sterimol/B3: 4.77551
Sterimol/B4: 6.1453	Sterimol/L: 21.3771

Surface and Volume Properties
Accessible surface: 687.592	Positive charged surface: 406.762	Negative charged surface: 270.209	Volume: 365.5
Hydrophobic surface: 611.293	Hydrophilic surface: 76.299

Pharmacophoric Properties
Hydrogen bond donors: 1	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.