MMsINC Database Search


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MMsINC code: MMs00751719

Type: Neutral
Formula: C₁₉H₃₁NO₃

SMILES:

O(CCOCCN1CC(CC(C1)C)C)c1ccccc1OCC

InChI:

InChI=1/C19H31NO3/c1-4-22-18-7-5-6-8-19(18)23-12-11-21-10-9-20-14-16(2)13-17(3)15-20/h5-8,16-17H,4,9-15H2,1-3H3/t16-,17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8492 kcal/mol

Physical Properties
Molecular Weight: 321.461 g/mol	logS: -3.01107	SlogP: 3.4586	Reactive groups: 0

Topological Properties
Globularity: 0.148616	Sterimol/B1: 2.26545	Sterimol/B2: 3.40625	Sterimol/B3: 5.9882
Sterimol/B4: 7.67253	Sterimol/L: 15.8715

Surface and Volume Properties
Accessible surface: 671.378	Positive charged surface: 525.769	Negative charged surface: 145.608	Volume: 346
Hydrophobic surface: 593.45	Hydrophilic surface: 77.928

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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

MMs00751720
CHEMBRIDGE-ZINC03003829