MMsINC Database Search


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MMsINC code: MMs03483285

Type: Neutral
Formula: C₁₉H₁₈NO₄+

SMILES:

O(C)c1c2c(ccc1O)cc-1[n+](CCc3cc(O)c(OC)cc-13)c2

InChI:

InChI=1/C19H17NO4/c1-23-18-9-13-12(8-17(18)22)5-6-20-10-14-11(7-15(13)20)3-4-16(21)19(14)24-2/h3-4,7-10,21H,5-6H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.638 kcal/mol

Physical Properties
Molecular Weight: 324.356 g/mol	logS: -3.83015	SlogP: 3.04517	Reactive groups: 0

Topological Properties
Globularity: 0.0232125	Sterimol/B1: 2.23839	Sterimol/B2: 2.84983	Sterimol/B3: 3.11289
Sterimol/B4: 8.08271	Sterimol/L: 15.12

Surface and Volume Properties
Accessible surface: 548.789	Positive charged surface: 399.115	Negative charged surface: 136.123	Volume: 304.5
Hydrophobic surface: 419.869	Hydrophilic surface: 128.92

Pharmacophoric Properties
Hydrogen bond donors: 2	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.