MMsINC Database Search


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MMsINC code: MMs01081121

Type: Neutral
Formula: C₂₃H₁₉NO₅

SMILES:

O(C(=O)c1cc2c(cc1)C(=O)N(CCCOC)C2=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C23H19NO5/c1-28-13-5-12-24-21(25)18-11-10-16(14-19(18)22(24)26)23(27)29-20-9-4-7-15-6-2-3-8-17(15)20/h2-4,6-11,14H,5,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.803 kcal/mol

Physical Properties
Molecular Weight: 389.407 g/mol	logS: -6.27108	SlogP: 3.6915	Reactive groups: 0

Topological Properties
Globularity: 0.0346063	Sterimol/B1: 3.49543	Sterimol/B2: 3.738	Sterimol/B3: 4.35714
Sterimol/B4: 6.15128	Sterimol/L: 20.8697

Surface and Volume Properties
Accessible surface: 680.819	Positive charged surface: 412.63	Negative charged surface: 259.26	Volume: 364.5
Hydrophobic surface: 567.788	Hydrophilic surface: 113.031

Pharmacophoric Properties
Hydrogen bond donors: 0	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.