MMsINC Database Search


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MMsINC code: MMs02311078

Type: Neutral
Formula: C₁₈H₂₃NO₄

SMILES:

O(Cc1ccccc1)c1cc(CN(CCO)CCO)c(O)cc1

InChI:

InChI=1/C18H23NO4/c20-10-8-19(9-11-21)13-16-12-17(6-7-18(16)22)23-14-15-4-2-1-3-5-15/h1-7,12,20-22H,8-11,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.448 kcal/mol

Physical Properties
Molecular Weight: 317.385 g/mol	logS: -2.30758	SlogP: 2.2906	Reactive groups: 0

Topological Properties
Globularity: 0.0685359	Sterimol/B1: 3.2304	Sterimol/B2: 3.39438	Sterimol/B3: 3.61818
Sterimol/B4: 6.84559	Sterimol/L: 17.2831

Surface and Volume Properties
Accessible surface: 588.431	Positive charged surface: 426.551	Negative charged surface: 161.879	Volume: 314.625
Hydrophobic surface: 454.187	Hydrophilic surface: 134.244

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02311079
NCID-ZINC01675794