MMsINC Database Search


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MMsINC code: MMs02994014

Type: Neutral
Formula: C₂₃H₂₁NO₄

SMILES:

O(C(=O)c1cc(C(OCc2ccccc2)=O)c(nc1C)C)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.52 kcal/mol

Physical Properties
Molecular Weight: 375.424 g/mol	logS: -5.05278	SlogP: 4.94524	Reactive groups: 0

Topological Properties
Globularity: 0.10124	Sterimol/B1: 3.55358	Sterimol/B2: 3.6196	Sterimol/B3: 4.02281
Sterimol/B4: 8.41295	Sterimol/L: 14.1224

Surface and Volume Properties
Accessible surface: 696.374	Positive charged surface: 420.857	Negative charged surface: 275.517	Volume: 369.125
Hydrophobic surface: 626.586	Hydrophilic surface: 69.788

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.