MMsINC Database Search


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MMsINC code: MMs01262031

Type: Neutral
Formula: C₁₉H₃₂NO₃+

SMILES:

O(CC(O)C[NH+](CCC)CCC)c1ccc(cc1)CCC(=O)C

InChI:

InChI=1/C19H31NO3/c1-4-12-20(13-5-2)14-18(22)15-23-19-10-8-17(9-11-19)7-6-16(3)21/h8-11,18,22H,4-7,12-15H2,1-3H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7269 kcal/mol

Physical Properties
Molecular Weight: 322.469 g/mol	logS: -2.41984	SlogP: 1.65277	Reactive groups: 1

Topological Properties
Globularity: 0.0292843	Sterimol/B1: 2.09882	Sterimol/B2: 3.20164	Sterimol/B3: 3.50861
Sterimol/B4: 8.32478	Sterimol/L: 21.1983

Surface and Volume Properties
Accessible surface: 678.116	Positive charged surface: 492.656	Negative charged surface: 185.46	Volume: 355.125
Hydrophobic surface: 544.834	Hydrophilic surface: 133.282

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

MMs01262032
ENAMINE-ZINC02630742