MMsINC Database Search


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MMsINC code: MMs00807095

Type: Ionized
Formula: C₁₉H₃₀NO₃+

SMILES:

O(CCCC[NH+]1CCC(CC1)C)c1ccc(cc1OC)C(=O)C

InChI:

InChI=1/C19H29NO3/c1-15-8-11-20(12-9-15)10-4-5-13-23-18-7-6-17(16(2)21)14-19(18)22-3/h6-7,14-15H,4-5,8-13H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2109 kcal/mol

Physical Properties
Molecular Weight: 320.453 g/mol	logS: -3.34432	SlogP: 2.3716	Reactive groups: 0

Topological Properties
Globularity: 0.0208875	Sterimol/B1: 3.21556	Sterimol/B2: 3.39529	Sterimol/B3: 3.50993
Sterimol/B4: 7.14153	Sterimol/L: 20.5856

Surface and Volume Properties
Accessible surface: 647.208	Positive charged surface: 514.656	Negative charged surface: 132.552	Volume: 343.375
Hydrophobic surface: 555.774	Hydrophilic surface: 91.434

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00807094
CHEMBRIDGE-ZINC04869295