MMsINC Database Search


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MMsINC code: MMs01442602

Type: Neutral
Formula: C₂₃H₂₂N₂O₅

SMILES:

Oc1c2c(ccc1C(OCC(=O)N(CC(=O)Nc1ccc(cc1)C)C)=O)cccc2

InChI:

InChI=1/C23H22N2O5/c1-15-7-10-17(11-8-15)24-20(26)13-25(2)21(27)14-30-23(29)19-12-9-16-5-3-4-6-18(16)22(19)28/h3-12,28H,13-14H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.162 kcal/mol

Physical Properties
Molecular Weight: 406.438 g/mol	logS: -5.81947	SlogP: 3.10772	Reactive groups: 0

Topological Properties
Globularity: 0.0383663	Sterimol/B1: 2.24989	Sterimol/B2: 2.43201	Sterimol/B3: 4.77873
Sterimol/B4: 9.2615	Sterimol/L: 21.3644

Surface and Volume Properties
Accessible surface: 711.775	Positive charged surface: 440.283	Negative charged surface: 261.297	Volume: 383.375
Hydrophobic surface: 569.926	Hydrophilic surface: 141.849

Pharmacophoric Properties
Hydrogen bond donors: 2	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.