MMsINC Database Search


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MMsINC code: MMs00646812

Type: Neutral
Formula: C₂₁H₁₅NO₅

SMILES:

O1c2c(-c3c(cccc3)C1=O)ccc(OCc1ccc([N+](=O)[O-])cc1)c2C

InChI:

InChI=1/C21H15NO5/c1-13-19(26-12-14-6-8-15(9-7-14)22(24)25)11-10-17-16-4-2-3-5-18(16)21(23)27-20(13)17/h2-11H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.299 kcal/mol

Physical Properties
Molecular Weight: 361.353 g/mol	logS: -7.46054	SlogP: 4.94822	Reactive groups: 0

Topological Properties
Globularity: 0.0335999	Sterimol/B1: 2.27253	Sterimol/B2: 3.20224	Sterimol/B3: 4.03958
Sterimol/B4: 6.59339	Sterimol/L: 19.6925

Surface and Volume Properties
Accessible surface: 597.833	Positive charged surface: 286.03	Negative charged surface: 301.82	Volume: 326.75
Hydrophobic surface: 458.917	Hydrophilic surface: 138.916

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.