MMsINC Database Search


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MMsINC code: MMs02973203

Type: Neutral
Formula: C₁₆H₂₇NO₄

SMILES:

O(C(C)C)c1ccccc1OCCOCCN(CCO)C

InChI:

InChI=1/C16H27NO4/c1-14(2)21-16-7-5-4-6-15(16)20-13-12-19-11-9-17(3)8-10-18/h4-7,14,18H,8-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.99 kcal/mol

Physical Properties
Molecular Weight: 297.395 g/mol	logS: -1.97805	SlogP: 1.7933	Reactive groups: 0

Topological Properties
Globularity: 0.106999	Sterimol/B1: 2.11612	Sterimol/B2: 3.3722	Sterimol/B3: 4.78399
Sterimol/B4: 8.81753	Sterimol/L: 15.8089

Surface and Volume Properties
Accessible surface: 619.942	Positive charged surface: 500.044	Negative charged surface: 119.898	Volume: 310
Hydrophobic surface: 523.223	Hydrophilic surface: 96.719

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules

MMs02973204
PUBCHEM-ZINC02981010