MMsINC Database Search


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MMsINC code: MMs00533127

Type: Neutral
Formula: C₂₁H₁₅NO₅

SMILES:

O1c2c(C=Cc3c1cccc3)c(Oc1ccc(OC)cc1)cc([N+](=O)[O-])c2

InChI:

InChI=1/C21H15NO5/c1-25-16-7-9-17(10-8-16)26-20-12-15(22(23)24)13-21-18(20)11-6-14-4-2-3-5-19(14)27-21/h2-13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.55 kcal/mol

Physical Properties
Molecular Weight: 361.353 g/mol	logS: -6.39269	SlogP: 5.6718	Reactive groups: 0

Topological Properties
Globularity: 0.113045	Sterimol/B1: 2.15558	Sterimol/B2: 4.1595	Sterimol/B3: 5.88259
Sterimol/B4: 6.7194	Sterimol/L: 16.9182

Surface and Volume Properties
Accessible surface: 592.018	Positive charged surface: 332.757	Negative charged surface: 259.261	Volume: 327.125
Hydrophobic surface: 503.41	Hydrophilic surface: 88.608

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.