MMsINC Database Search


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MMsINC code: MMs02616866

Type: Ionized
Formula: C₁₈H₂₀NO₄-

SMILES:

O(C(C)(C)C)C(=O)NC(CC(=O)[O-])c1cc2c(cc1)cccc2

InChI:

InChI=1/C18H21NO4/c1-18(2,3)23-17(22)19-15(11-16(20)21)14-9-8-12-6-4-5-7-13(12)10-14/h4-10,15H,11H2,1-3H3,(H,19,22)(H,20,21)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.1404 kcal/mol

Physical Properties
Molecular Weight: 314.361 g/mol	logS: -4.60555	SlogP: 2.6411	Reactive groups: 0

Topological Properties
Globularity: 0.139429	Sterimol/B1: 2.4722	Sterimol/B2: 3.42547	Sterimol/B3: 5.81518
Sterimol/B4: 8.44866	Sterimol/L: 14.8032

Surface and Volume Properties
Accessible surface: 571.887	Positive charged surface: 335.455	Negative charged surface: 228.062	Volume: 309.375
Hydrophobic surface: 413.229	Hydrophilic surface: 158.658

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

MMs02616865
PEPTECH-ZINC02585848