MMsINC Database Search


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MMsINC code: MMs02221438

Type: Ionized
Formula: C₁₈H₃₀NO₃+

SMILES:

O(C(=O)C(O)(C(C)C)c1ccccc1)CCC[NH+](CC)CC

InChI:

InChI=1/C18H29NO3/c1-5-19(6-2)13-10-14-22-17(20)18(21,15(3)4)16-11-8-7-9-12-16/h7-9,11-12,15,21H,5-6,10,13-14H2,1-4H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3206 kcal/mol

Physical Properties
Molecular Weight: 308.442 g/mol	logS: -3.02451	SlogP: 1.6997	Reactive groups: 0

Topological Properties
Globularity: 0.0823599	Sterimol/B1: 2.28497	Sterimol/B2: 3.23315	Sterimol/B3: 5.55711
Sterimol/B4: 7.37819	Sterimol/L: 15.8885

Surface and Volume Properties
Accessible surface: 624.49	Positive charged surface: 446.973	Negative charged surface: 177.516	Volume: 338.875
Hydrophobic surface: 491.123	Hydrophilic surface: 133.367

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:

MMs02221437
NCID-ZINC01558457