MMsINC Database Search


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MMsINC code: MMs02330889

Type: Ionized
Formula: C₂₁H₃₂NO₃+

SMILES:

Oc1c(C[NH+](C2CCCCC2)C2CCCCC2)c(O)ccc1C(=O)C

InChI:

InChI=1/C21H31NO3/c1-15(23)18-12-13-20(24)19(21(18)25)14-22(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h12-13,16-17,24-25H,2-11,14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1839 kcal/mol

Physical Properties
Molecular Weight: 346.491 g/mol	logS: -3.76259	SlogP: 3.6171	Reactive groups: 0

Topological Properties
Globularity: 0.26038	Sterimol/B1: 2.54818	Sterimol/B2: 4.71168	Sterimol/B3: 7.28157
Sterimol/B4: 7.74439	Sterimol/L: 13.9731

Surface and Volume Properties
Accessible surface: 603.468	Positive charged surface: 458.464	Negative charged surface: 145.004	Volume: 360.75
Hydrophobic surface: 521.481	Hydrophilic surface: 81.987

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02330888
NCID-ZINC01701308