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MMsINC code: MMs01285438

Type: Ionized
Formula: C₁₈H₂₀NO₄-

SMILES:

O(CC(=O)NC(CC(C)C)C(=O)[O-])c1c2c(ccc1)cccc2

InChI:

InChI=1/C18H21NO4/c1-12(2)10-15(18(21)22)19-17(20)11-23-16-9-5-7-13-6-3-4-8-14(13)16/h3-9,12,15H,10-11H2,1-2H3,(H,19,20)(H,21,22)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4658 kcal/mol

Physical Properties
Molecular Weight: 314.361 g/mol	logS: -5.30142	SlogP: 1.4994	Reactive groups: 0

Topological Properties
Globularity: 0.0673831	Sterimol/B1: 2.86887	Sterimol/B2: 3.43218	Sterimol/B3: 4.65736
Sterimol/B4: 7.23351	Sterimol/L: 15.6558

Surface and Volume Properties
Accessible surface: 584.155	Positive charged surface: 333.349	Negative charged surface: 239.044	Volume: 308.75
Hydrophobic surface: 431.147	Hydrophilic surface: 153.008

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs01285437
ENAMINE-ZINC02679875