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MMsINC code: MMs00018371

Type: Neutral
Formula: C₁₈H₂₇NO₄

SMILES:

O(C(=O)CCN(CCc1ccccc1)CCC(OCC)=O)CC

InChI:

InChI=1/C18H27NO4/c1-3-22-17(20)11-14-19(15-12-18(21)23-4-2)13-10-16-8-6-5-7-9-16/h5-9H,3-4,10-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4214 kcal/mol

Physical Properties
Molecular Weight: 321.417 g/mol	logS: -2.5524	SlogP: 2.43747	Reactive groups: 1

Topological Properties
Globularity: 0.0512137	Sterimol/B1: 2.82713	Sterimol/B2: 3.47758	Sterimol/B3: 7.66984
Sterimol/B4: 8.48974	Sterimol/L: 16.7678

Surface and Volume Properties
Accessible surface: 669.331	Positive charged surface: 465.441	Negative charged surface: 203.889	Volume: 337.25
Hydrophobic surface: 541.502	Hydrophilic surface: 127.829

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules

MMs00018372
ACROSORGANICS-ZINC04528655