MMsINC Database Search


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MMsINC code: MMs01671296

Type: Ionized
Formula: C₁₈H₂₄NO₄-

SMILES:

O(CC)c1ccc(NC(=O)CC2(CCCCC2)CC(=O)[O-])cc1

InChI:

InChI=1/C18H25NO4/c1-2-23-15-8-6-14(7-9-15)19-16(20)12-18(13-17(21)22)10-4-3-5-11-18/h6-9H,2-5,10-13H2,1H3,(H,19,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9657 kcal/mol

Physical Properties
Molecular Weight: 318.393 g/mol	logS: -4.66052	SlogP: 2.5044	Reactive groups: 0

Topological Properties
Globularity: 0.0770424	Sterimol/B1: 3.54598	Sterimol/B2: 3.6576	Sterimol/B3: 4.64147
Sterimol/B4: 5.89059	Sterimol/L: 17.6733

Surface and Volume Properties
Accessible surface: 578.12	Positive charged surface: 384.208	Negative charged surface: 193.912	Volume: 316.875
Hydrophobic surface: 458.883	Hydrophilic surface: 119.237

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

MMs01671295
ENAMINE-ZINC06550733