MMsINC Database Search


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MMsINC code: MMs02823239

Type: Ionized
Formula: C₁₇H₂₆NO₃+

SMILES:

Oc1ccc(cc1)CC(OCCC[NH+]1CCCCC1C)=O

InChI:

InChI=1/C17H25NO3/c1-14-5-2-3-10-18(14)11-4-12-21-17(20)13-15-6-8-16(19)9-7-15/h6-9,14,19H,2-5,10-13H2,1H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1365 kcal/mol

Physical Properties
Molecular Weight: 292.399 g/mol	logS: -2.62276	SlogP: 1.32527	Reactive groups: 1

Topological Properties
Globularity: 0.0352902	Sterimol/B1: 2.09787	Sterimol/B2: 2.98071	Sterimol/B3: 3.71472
Sterimol/B4: 6.7328	Sterimol/L: 19.3981

Surface and Volume Properties
Accessible surface: 591.385	Positive charged surface: 437.176	Negative charged surface: 154.209	Volume: 305.25
Hydrophobic surface: 476.785	Hydrophilic surface: 114.6

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02823238
PUBCHEM-ZINC01844590