MMsINC Database Search


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MMsINC code: MMs00182912

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O(CC)c1ccc(cc1)C1NC(=O)NC(C)=C1C(OCc1ccccc1)=O

InChI:

InChI=1/C21H22N2O4/c1-3-26-17-11-9-16(10-12-17)19-18(14(2)22-21(25)23-19)20(24)27-13-15-7-5-4-6-8-15/h4-12,19H,3,13H2,1-2H3,(H2,22,23,25)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5699 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -4.66305	SlogP: 3.8185	Reactive groups: 0

Topological Properties
Globularity: 0.157871	Sterimol/B1: 2.48567	Sterimol/B2: 3.18116	Sterimol/B3: 4.76665
Sterimol/B4: 10.4754	Sterimol/L: 13.2926

Surface and Volume Properties
Accessible surface: 609.821	Positive charged surface: 389.845	Negative charged surface: 219.976	Volume: 351.625
Hydrophobic surface: 460.287	Hydrophilic surface: 149.534

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.