MMsINC Database Search


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MMsINC code: MMs02295431

Type: Neutral
Formula: C₁₉H₂₀NO₄+

SMILES:

O(C)c1cc(ccc1OC)Cc1[n+](ccc2c1cc(O)c(O)c2)C

InChI:

InChI=1/C19H19NO4/c1-20-7-6-13-10-16(21)17(22)11-14(13)15(20)8-12-4-5-18(23-2)19(9-12)24-3/h4-7,9-11,22H,8H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.218 kcal/mol

Physical Properties
Molecular Weight: 326.372 g/mol	logS: -3.20695	SlogP: 3.04267	Reactive groups: 0

Topological Properties
Globularity: 0.11617	Sterimol/B1: 2.52735	Sterimol/B2: 3.40962	Sterimol/B3: 3.96969
Sterimol/B4: 8.51875	Sterimol/L: 14.1553

Surface and Volume Properties
Accessible surface: 558.572	Positive charged surface: 421.823	Negative charged surface: 126.588	Volume: 311.375
Hydrophobic surface: 405.49	Hydrophilic surface: 153.082

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.