MMsINC Database Search


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MMsINC code: MMs00666251

Type: Neutral
Formula: C₂₂H₁₇NO₇

SMILES:

O(c1cc(ccc1)C(OCc1ccc(cc1)C(OC)=O)=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C22H17NO7/c1-28-21(24)16-7-5-15(6-8-16)14-29-22(25)17-3-2-4-20(13-17)30-19-11-9-18(10-12-19)23(26)27/h2-13H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.278 kcal/mol

Physical Properties
Molecular Weight: 407.378 g/mol	logS: -6.48918	SlogP: 4.7971	Reactive groups: 0

Topological Properties
Globularity: 0.0388287	Sterimol/B1: 2.88325	Sterimol/B2: 4.55682	Sterimol/B3: 4.5682
Sterimol/B4: 5.60894	Sterimol/L: 22.3997

Surface and Volume Properties
Accessible surface: 696.557	Positive charged surface: 377.556	Negative charged surface: 319.001	Volume: 365.625
Hydrophobic surface: 531.968	Hydrophilic surface: 164.589

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.