MMsINC Database Search


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MMsINC code: MMs02855480

Type: Neutral
Formula: C₁₆H₂₇NO₄

SMILES:

O(CC(O)COCCN(CC)CC)c1ccccc1OC

InChI:

InChI=1/C16H27NO4/c1-4-17(5-2)10-11-20-12-14(18)13-21-16-9-7-6-8-15(16)19-3/h6-9,14,18H,4-5,10-13H2,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9968 kcal/mol

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

Topological Properties
Globularity: 0.0754181	Sterimol/B1: 2.3262	Sterimol/B2: 4.68648	Sterimol/B3: 5.29528
Sterimol/B4: 6.60768	Sterimol/L: 16.9501

Surface and Volume Properties
Accessible surface: 618.463	Positive charged surface: 478.441	Negative charged surface: 140.022	Volume: 312
Hydrophobic surface: 515.073	Hydrophilic surface: 103.39

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02855481
PUBCHEM-ZINC02019915