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MMsINC code: MMs03692217

Type: Ionized
Formula: C₁₇H₂₂NO₃+

SMILES:

Oc1cc(ccc1O)C(OCCc1ccccc1)C[NH2+]C

InChI:

InChI=1/C17H21NO3/c1-18-12-17(14-7-8-15(19)16(20)11-14)21-10-9-13-5-3-2-4-6-13/h2-8,11,17-20H,9-10,12H2,1H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7349 kcal/mol

Physical Properties
Molecular Weight: 288.367 g/mol	logS: -2.3491	SlogP: 1.68687	Reactive groups: 0

Topological Properties
Globularity: 0.109282	Sterimol/B1: 2.42626	Sterimol/B2: 3.40234	Sterimol/B3: 4.25351
Sterimol/B4: 10.5696	Sterimol/L: 13.4622

Surface and Volume Properties
Accessible surface: 570.347	Positive charged surface: 405.807	Negative charged surface: 164.54	Volume: 296.5
Hydrophobic surface: 429.683	Hydrophilic surface: 140.664

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs03692216
PUBCHEM-ZINC06378915