MMsINC Database Search


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MMsINC code: MMs00190992

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O(C)c1cc(ccc1)C1NC(=O)NC(C)=C1C(OCc1ccc(cc1)C)=O

InChI:

InChI=1/C21H22N2O4/c1-13-7-9-15(10-8-13)12-27-20(24)18-14(2)22-21(25)23-19(18)16-5-4-6-17(11-16)26-3/h4-11,19H,12H2,1-3H3,(H2,22,23,25)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.837 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -4.80976	SlogP: 3.73682	Reactive groups: 0

Topological Properties
Globularity: 0.113127	Sterimol/B1: 3.05773	Sterimol/B2: 3.99959	Sterimol/B3: 4.48834
Sterimol/B4: 6.66924	Sterimol/L: 15.5126

Surface and Volume Properties
Accessible surface: 586.955	Positive charged surface: 380.511	Negative charged surface: 206.444	Volume: 352.25
Hydrophobic surface: 462.991	Hydrophilic surface: 123.964

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.