MMsINC Database Search


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MMsINC code: MMs00276727

Type: Ionized
Formula: C₁₆H₂₄NO₅+

SMILES:

O1CC[NH+](CC1)CC(O)COc1ccc(cc1OC)C(=O)C

InChI:

InChI=1/C16H23NO5/c1-12(18)13-3-4-15(16(9-13)20-2)22-11-14(19)10-17-5-7-21-8-6-17/h3-4,9,14,19H,5-8,10-11H2,1-2H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3803 kcal/mol

Physical Properties
Molecular Weight: 310.37 g/mol	logS: -1.76035	SlogP: -0.4474	Reactive groups: 0

Topological Properties
Globularity: 0.03295	Sterimol/B1: 2.05273	Sterimol/B2: 3.35263	Sterimol/B3: 3.44994
Sterimol/B4: 7.88652	Sterimol/L: 18.0226

Surface and Volume Properties
Accessible surface: 582.105	Positive charged surface: 462.217	Negative charged surface: 119.888	Volume: 303.625
Hydrophobic surface: 472.275	Hydrophilic surface: 109.83

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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:

MMs00276726
ASINEX-ZINC02709666