MMsINC Database Search


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MMsINC code: MMs03147241

Type: Neutral
Formula: C₁₇H₁₄NO₄+

SMILES:

Oc1c2c(ccc1O)cc-1[n+](CCc3cc(O)c(O)cc-13)c2

InChI:

InChI=1/C17H13NO4/c19-14-2-1-9-5-13-11-7-16(21)15(20)6-10(11)3-4-18(13)8-12(9)17(14)22/h1-2,5-8H,3-4H2,(H3,19,20,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6631 kcal/mol

Physical Properties
Molecular Weight: 296.302 g/mol	logS: -3.00549	SlogP: 2.43917	Reactive groups: 0

Topological Properties
Globularity: 0.0189363	Sterimol/B1: 2.5286	Sterimol/B2: 2.82702	Sterimol/B3: 3.12286
Sterimol/B4: 6.79926	Sterimol/L: 15.4215

Surface and Volume Properties
Accessible surface: 499.727	Positive charged surface: 323.783	Negative charged surface: 160.62	Volume: 265.25
Hydrophobic surface: 285.656	Hydrophilic surface: 214.071

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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.