MMsINC Database Search


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MMsINC code: MMs01679058

Type: Ionized
Formula: C₁₄H₂₄NO₄+

SMILES:

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

InChI:

InChI=1/C14H23NO4/c1-11(12-5-3-2-4-6-12)15(7-13(18)9-16)8-14(19)10-17/h2-6,11,13-14,16-19H,7-10H2,1H3/p+1/t11-,13+,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0662 kcal/mol

Physical Properties
Molecular Weight: 270.349 g/mol	logS: -0.74899	SlogP: -1.5656	Reactive groups: 0

Topological Properties
Globularity: 0.214196	Sterimol/B1: 2.19207	Sterimol/B2: 3.74367	Sterimol/B3: 5.37993
Sterimol/B4: 7.68345	Sterimol/L: 13.5217

Surface and Volume Properties
Accessible surface: 512.194	Positive charged surface: 377.996	Negative charged surface: 134.199	Volume: 275.75
Hydrophobic surface: 349.051	Hydrophilic surface: 163.143

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs01679057
ENAMINE-ZINC06587422