MMsINC Database Search


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MMsINC code: MMs01998098

Type: Ionized
Formula: C₁₄H₂₄NO₃+

SMILES:

O(CC(O)C[NH2+]C(CC)CO)c1ccccc1C

InChI:

InChI=1/C14H23NO3/c1-3-12(9-16)15-8-13(17)10-18-14-7-5-4-6-11(14)2/h4-7,12-13,15-17H,3,8-10H2,1-2H3/p+1/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2049 kcal/mol

Physical Properties
Molecular Weight: 254.35 g/mol	logS: -1.46218	SlogP: 0.06902	Reactive groups: 0

Topological Properties
Globularity: 0.0869106	Sterimol/B1: 2.26768	Sterimol/B2: 2.85997	Sterimol/B3: 5.38389
Sterimol/B4: 6.22605	Sterimol/L: 15.9739

Surface and Volume Properties
Accessible surface: 537.002	Positive charged surface: 393.193	Negative charged surface: 143.809	Volume: 271.625
Hydrophobic surface: 433.911	Hydrophilic surface: 103.091

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs01998097
IFLAB-ZINC02710249