MMsINC Database Search


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MMsINC code: MMs00896270

Type: Ionized
Formula: C₁₈H₂₀NO₄-

SMILES:

O(C(=O)c1cc(n(CCCC(=O)[O-])c1C)-c1ccccc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9571 kcal/mol

Physical Properties
Molecular Weight: 314.361 g/mol	logS: -3.4796	SlogP: 2.43672	Reactive groups: 0

Topological Properties
Globularity: 0.104355	Sterimol/B1: 3.11315	Sterimol/B2: 4.5903	Sterimol/B3: 5.03703
Sterimol/B4: 6.39175	Sterimol/L: 15.5495

Surface and Volume Properties
Accessible surface: 586.197	Positive charged surface: 358.812	Negative charged surface: 227.385	Volume: 310.5
Hydrophobic surface: 430.981	Hydrophilic surface: 155.216

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs00896269
CHEMDIV-ZINC02944759