MMsINC Database Search


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MMsINC code: MMs02061986

Type: Neutral
Formula: C₂₃H₂₄N₂O₅

SMILES:

O(CC(=O)Nc1ccc(cc1)C(OCC)=O)c1c2c(ccc1)C(=O)N(C=C2)CCC

InChI:

InChI=1/C23H24N2O5/c1-3-13-25-14-12-18-19(22(25)27)6-5-7-20(18)30-15-21(26)24-17-10-8-16(9-11-17)23(28)29-4-2/h5-12,14H,3-4,13,15H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.102 kcal/mol

Physical Properties
Molecular Weight: 408.454 g/mol	logS: -5.10472	SlogP: 3.7173	Reactive groups: 0

Topological Properties
Globularity: 0.0127919	Sterimol/B1: 2.22471	Sterimol/B2: 2.75292	Sterimol/B3: 3.30532
Sterimol/B4: 9.49358	Sterimol/L: 21.8727

Surface and Volume Properties
Accessible surface: 731.406	Positive charged surface: 472.663	Negative charged surface: 258.744	Volume: 391.25
Hydrophobic surface: 567.792	Hydrophilic surface: 163.614

Pharmacophoric Properties
Hydrogen bond donors: 1	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.