MMsINC Database Search


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MMsINC code: MMs03331437

Type: Ionized
Formula: C₁₇H₂₄NO₃+

SMILES:

Oc1ccccc1C(OCC1C2[NH+](CCC1)CCCC2)=O

InChI:

InChI=1/C17H23NO3/c19-16-9-2-1-7-14(16)17(20)21-12-13-6-5-11-18-10-4-3-8-15(13)18/h1-2,7,9,13,15,19H,3-6,8,10-12H2/p+1/t13-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4002 kcal/mol

Physical Properties
Molecular Weight: 290.383 g/mol	logS: -2.66102	SlogP: 1.3964	Reactive groups: 0

Topological Properties
Globularity: 0.0955449	Sterimol/B1: 2.7515	Sterimol/B2: 3.70479	Sterimol/B3: 4.63126
Sterimol/B4: 4.92632	Sterimol/L: 16.0984

Surface and Volume Properties
Accessible surface: 528.061	Positive charged surface: 384.393	Negative charged surface: 143.667	Volume: 292.5
Hydrophobic surface: 448.427	Hydrophilic surface: 79.634

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03331436
PUBCHEM-ZINC05636737