MMsINC Database Search


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MMsINC code: MMs03312834

Type: Neutral
Formula: C₂₁H₂₀N₂O₇

SMILES:

O(C)C1=CC(C=C(OC)C1=O)=CC=1C(=O)NC(=O)N(Cc2ccc(OC)cc2)C=1O

InChI:

InChI=1/C21H20N2O7/c1-28-14-6-4-12(5-7-14)11-23-20(26)15(19(25)22-21(23)27)8-13-9-16(29-2)18(24)17(10-13)30-3/h4-10,26H,11H2,1-3H3,(H,22,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.877 kcal/mol

Physical Properties
Molecular Weight: 412.398 g/mol	logS: -4.27828	SlogP: 2.3527	Reactive groups: 1

Topological Properties
Globularity: 0.142539	Sterimol/B1: 2.33222	Sterimol/B2: 3.98638	Sterimol/B3: 5.91833
Sterimol/B4: 8.10229	Sterimol/L: 16.5324

Surface and Volume Properties
Accessible surface: 643.312	Positive charged surface: 444.752	Negative charged surface: 195.612	Volume: 365
Hydrophobic surface: 444.475	Hydrophilic surface: 198.837

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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.