MMsINC Database Search


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MMsINC code: MMs02308749

Type: Ionized
Formula: C₁₅H₂₄NO₃+

SMILES:

O(C(=O)CCc1ccc(cc1)C[NH+](CCO)CC)C

InChI:

InChI=1/C15H23NO3/c1-3-16(10-11-17)12-14-6-4-13(5-7-14)8-9-15(18)19-2/h4-7,17H,3,8-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3654 kcal/mol

Physical Properties
Molecular Weight: 266.361 g/mol	logS: -1.68173	SlogP: 0.45567	Reactive groups: 1

Topological Properties
Globularity: 0.0732156	Sterimol/B1: 2.12311	Sterimol/B2: 3.59364	Sterimol/B3: 4.47191
Sterimol/B4: 6.66363	Sterimol/L: 16.6564

Surface and Volume Properties
Accessible surface: 549.166	Positive charged surface: 432.788	Negative charged surface: 116.378	Volume: 284.375
Hydrophobic surface: 431.356	Hydrophilic surface: 117.81

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs02308748
NCID-ZINC01672704