MMsINC Database Search


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MMsINC code: MMs02856451

Type: Neutral
Formula: C₁₈H₃₆NO₃+

SMILES:

O(C(=O)C(C(O)CC)C1CCCCC1)CC[N+](CC)(CC)C

InChI:

InChI=1/C18H36NO3/c1-5-16(20)17(15-11-9-8-10-12-15)18(21)22-14-13-19(4,6-2)7-3/h15-17,20H,5-14H2,1-4H3/q+1/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4898 kcal/mol

Physical Properties
Molecular Weight: 314.49 g/mol	logS: -3.30483	SlogP: 2.9834	Reactive groups: 0

Topological Properties
Globularity: 0.0727517	Sterimol/B1: 1.969	Sterimol/B2: 2.82849	Sterimol/B3: 3.8729
Sterimol/B4: 8.4215	Sterimol/L: 16.2937

Surface and Volume Properties
Accessible surface: 576.194	Positive charged surface: 445.806	Negative charged surface: 130.388	Volume: 339.375
Hydrophobic surface: 458.249	Hydrophilic surface: 117.945

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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: no related molecules available.