MMsINC Database Search


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MMsINC code: MMs03262000

Type: Ionized
Formula: C₁₅H₂₂NO₃+

SMILES:

O1CC[NH+](CC1)CCC(=O)C(O)c1ccc(cc1)C

InChI:

InChI=1/C15H21NO3/c1-12-2-4-13(5-3-12)15(18)14(17)6-7-16-8-10-19-11-9-16/h2-5,15,18H,6-11H2,1H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1747 kcal/mol

Physical Properties
Molecular Weight: 264.345 g/mol	logS: -2.00807	SlogP: -0.00178	Reactive groups: 1

Topological Properties
Globularity: 0.0852853	Sterimol/B1: 2.40034	Sterimol/B2: 3.32785	Sterimol/B3: 4.1341
Sterimol/B4: 7.72095	Sterimol/L: 15.3124

Surface and Volume Properties
Accessible surface: 526.032	Positive charged surface: 387.127	Negative charged surface: 138.905	Volume: 272.625
Hydrophobic surface: 420.698	Hydrophilic surface: 105.334

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

search links for this molecule:

Parent related molecule:

MMs03261999
PUBCHEM-ZINC05416120