MMsINC Database Search


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MMsINC code: MMs01698211

Type: Tautomer
Formula: C₂₀H₃₃NO₃

SMILES:

O(CC(O)CN(CCCC)CCCC)c1ccc(cc1)C(=O)CC

InChI:

InChI=1/C20H33NO3/c1-4-7-13-21(14-8-5-2)15-18(22)16-24-19-11-9-17(10-12-19)20(23)6-3/h9-12,18,22H,4-8,13-16H2,1-3H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0608 kcal/mol

Physical Properties
Molecular Weight: 335.488 g/mol	logS: -3.73305	SlogP: 3.9212	Reactive groups: 0

Topological Properties
Globularity: 0.0570617	Sterimol/B1: 2.44038	Sterimol/B2: 3.27059	Sterimol/B3: 5.35151
Sterimol/B4: 8.51523	Sterimol/L: 20.8856

Surface and Volume Properties
Accessible surface: 696.22	Positive charged surface: 499.902	Negative charged surface: 196.318	Volume: 364
Hydrophobic surface: 547.305	Hydrophilic surface: 148.915

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs01698210
ENAMINE-ZINC06788464