MMsINC Database Search


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MMsINC code: MMs02862997

Type: Ionized
Formula: C₁₈H₃₀NO₃+

SMILES:

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

InChI:

InChI=1/C18H29NO3/c1-5-19(6-2)13-18(3,4)14-22-17(21)16(12-20)15-10-8-7-9-11-15/h7-11,16,20H,5-6,12-14H2,1-4H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6496 kcal/mol

Physical Properties
Molecular Weight: 308.442 g/mol	logS: -2.63333	SlogP: 1.2566	Reactive groups: 0

Topological Properties
Globularity: 0.0735428	Sterimol/B1: 2.28811	Sterimol/B2: 3.58072	Sterimol/B3: 4.24195
Sterimol/B4: 6.64128	Sterimol/L: 17.7357

Surface and Volume Properties
Accessible surface: 591.171	Positive charged surface: 402.827	Negative charged surface: 188.344	Volume: 337.625
Hydrophobic surface: 460.172	Hydrophilic surface: 130.999

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

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Parent related molecule:

MMs02862996
PUBCHEM-ZINC02041005