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MMsINC code: MMs03024606

Type: Ionized
Formula: C₁₆H₂₆NO₃+

SMILES:

O(CC(O)C[NH2+]C(C)C)c1ccc(cc1OC)CC=C

InChI:

InChI=1/C16H25NO3/c1-5-6-13-7-8-15(16(9-13)19-4)20-11-14(18)10-17-12(2)3/h5,7-9,12,14,17-18H,1,6,10-11H2,2-4H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0792 kcal/mol

Physical Properties
Molecular Weight: 280.388 g/mol	logS: -3.15168	SlogP: 1.13517	Reactive groups: 0

Topological Properties
Globularity: 0.0360549	Sterimol/B1: 2.87875	Sterimol/B2: 3.82869	Sterimol/B3: 4.92881
Sterimol/B4: 5.08645	Sterimol/L: 19.0474

Surface and Volume Properties
Accessible surface: 601.66	Positive charged surface: 462.724	Negative charged surface: 138.935	Volume: 304
Hydrophobic surface: 462.385	Hydrophilic surface: 139.275

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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Parent related molecule:

MMs03024605
PUBCHEM-ZINC03622262