MMsINC Database Search


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MMsINC code: MMs00672753

Type: Neutral
Formula: C₂₃H₂₁NO₄

SMILES:

O(C(=O)c1cc(C)c(cc1)C)c1cc(NC(=O)c2ccc(OC)cc2)ccc1

InChI:

InChI=1/C23H21NO4/c1-15-7-8-18(13-16(15)2)23(26)28-21-6-4-5-19(14-21)24-22(25)17-9-11-20(27-3)12-10-17/h4-14H,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.766 kcal/mol

Physical Properties
Molecular Weight: 375.424 g/mol	logS: -6.46715	SlogP: 4.78354	Reactive groups: 0

Topological Properties
Globularity: 0.036768	Sterimol/B1: 3.06543	Sterimol/B2: 3.23831	Sterimol/B3: 5.11894
Sterimol/B4: 8.62949	Sterimol/L: 21.1641

Surface and Volume Properties
Accessible surface: 679.75	Positive charged surface: 409.447	Negative charged surface: 270.303	Volume: 366.875
Hydrophobic surface: 600.483	Hydrophilic surface: 79.267

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.