MMsINC Database Search


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MMsINC code: MMs00156875

Type: Neutral
Formula: C₂₃H₂₂N₂O₆

SMILES:

O(C)c1cc(OC)cc2c1[nH]c(C(OCC)=O)c2CCN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C23H22N2O6/c1-4-31-23(28)20-14(17-11-13(29-2)12-18(30-3)19(17)24-20)9-10-25-21(26)15-7-5-6-8-16(15)22(25)27/h5-8,11-12,24H,4,9-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3983 kcal/mol

Physical Properties
Molecular Weight: 422.437 g/mol	logS: -5.01662	SlogP: 3.20047	Reactive groups: 0

Topological Properties
Globularity: 0.0181343	Sterimol/B1: 2.37002	Sterimol/B2: 2.6997	Sterimol/B3: 2.78721
Sterimol/B4: 13.5242	Sterimol/L: 18.7559

Surface and Volume Properties
Accessible surface: 703.165	Positive charged surface: 490.819	Negative charged surface: 208.111	Volume: 389.5
Hydrophobic surface: 548.847	Hydrophilic surface: 154.318

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.