MMsINC Database Search


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MMsINC code: MMs02388105

Type: Ionized
Formula: C₂₃H₃₆NO₃+

SMILES:

O1CC[NH+](CC1)CCCCCCOC(=O)C1(CCCCC1)c1ccccc1

InChI:

InChI=1/C23H35NO3/c25-22(23(13-7-4-8-14-23)21-11-5-3-6-12-21)27-18-10-2-1-9-15-24-16-19-26-20-17-24/h3,5-6,11-12H,1-2,4,7-10,13-20H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3275 kcal/mol

Physical Properties
Molecular Weight: 374.545 g/mol	logS: -4.6473	SlogP: 2.9072	Reactive groups: 0

Topological Properties
Globularity: 0.0526541	Sterimol/B1: 2.55734	Sterimol/B2: 3.595	Sterimol/B3: 4.32117
Sterimol/B4: 9.67916	Sterimol/L: 19.5211

Surface and Volume Properties
Accessible surface: 717.095	Positive charged surface: 572.266	Negative charged surface: 144.83	Volume: 402.875
Hydrophobic surface: 660.001	Hydrophilic surface: 57.094

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02388104
NCID-ZINC04430183