MMsINC Database Search


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MMsINC code: MMs02125055

Type: Neutral
Formula: C₂₃H₁₅NO₇

SMILES:

O1c2cc(ccc2OC1)\C=C\C(=O)c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)
cc1

InChI:

InChI=1/C23H15NO7/c25-20(11-1-15-2-12-21-22(13-15)30-14-29-21)16-5-9-19(10-6-16)31-23(26)17-3-7-18(8-4-17)24(27)28/h1-13H,14H2/b11-1+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.966 kcal/mol

Physical Properties
Molecular Weight: 417.373 g/mol	logS: -6.8229	SlogP: 4.4388	Reactive groups: 1

Topological Properties
Globularity: 0.0204571	Sterimol/B1: 2.43115	Sterimol/B2: 4.35971	Sterimol/B3: 4.85537
Sterimol/B4: 5.18934	Sterimol/L: 23.981

Surface and Volume Properties
Accessible surface: 688.739	Positive charged surface: 328.736	Negative charged surface: 360.003	Volume: 366.625
Hydrophobic surface: 484.488	Hydrophilic surface: 204.251

Pharmacophoric Properties
Hydrogen bond donors: 0	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.