MMsINC Database Search


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MMsINC code: MMs00666918

Type: Neutral
Formula: C₂₁H₂₂N₂O₆

SMILES:

O(C(=O)c1ccc(cc1NC(=O)c1cc(NC(=O)C(C)C)ccc1)C(OC)=O)C

InChI:

InChI=1/C21H22N2O6/c1-12(2)18(24)22-15-7-5-6-13(10-15)19(25)23-17-11-14(20(26)28-3)8-9-16(17)21(27)29-4/h5-12H,1-4H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.421 kcal/mol

Physical Properties
Molecular Weight: 398.415 g/mol	logS: -4.73132	SlogP: 3.1066	Reactive groups: 0

Topological Properties
Globularity: 0.045992	Sterimol/B1: 3.07869	Sterimol/B2: 4.15599	Sterimol/B3: 6.62207
Sterimol/B4: 7.12981	Sterimol/L: 17.3912

Surface and Volume Properties
Accessible surface: 688.712	Positive charged surface: 475.885	Negative charged surface: 212.827	Volume: 370.75
Hydrophobic surface: 520.898	Hydrophilic surface: 167.814

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.