MMsINC Database Search


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MMsINC code: MMs02621430

Type: Neutral
Formula: C₂₃H₂₆N₂O₅

SMILES:

O(C)c1cc(ccc1OC)C(=O)N(CC1=Cc2c(NC1=O)cc(OC)cc2)C(C)C

InChI:

InChI=1/C23H26N2O5/c1-14(2)25(23(27)16-7-9-20(29-4)21(11-16)30-5)13-17-10-15-6-8-18(28-3)12-19(15)24-22(17)26/h6-12,14H,13H2,1-5H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=292.403 kcal/mol

Physical Properties
Molecular Weight: 410.47 g/mol	logS: -4.86482	SlogP: 3.5987	Reactive groups: 0

Topological Properties
Globularity: 0.190627	Sterimol/B1: 2.69579	Sterimol/B2: 4.31649	Sterimol/B3: 5.10471
Sterimol/B4: 9.23173	Sterimol/L: 16.3498

Surface and Volume Properties
Accessible surface: 662.395	Positive charged surface: 489.768	Negative charged surface: 172.627	Volume: 387.625
Hydrophobic surface: 521.242	Hydrophilic surface: 141.153

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.