MMsINC Database Search


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MMsINC code: MMs02214252

Type: Neutral
Formula: C₁₉H₁₈NO₄+

SMILES:

O(C)c1c2c(ccc1OC)cc-1[n+](CCc3cc(O)c(O)cc-13)c2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.468 kcal/mol

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

Topological Properties
Globularity: 0.0207189	Sterimol/B1: 2.8097	Sterimol/B2: 3.13544	Sterimol/B3: 3.2705
Sterimol/B4: 6.5114	Sterimol/L: 17.0094

Surface and Volume Properties
Accessible surface: 557.047	Positive charged surface: 406.112	Negative charged surface: 135.442	Volume: 303.5
Hydrophobic surface: 422.736	Hydrophilic surface: 134.311

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.