MMsINC Database Search


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MMsINC code: MMs00002450

Type: Ionized
Formula: C₁₅H₁₈NO₄-

SMILES:

O=C1N(CCOC)C(C(C1)C(=O)[O-])c1cc(ccc1)C

InChI:

InChI=1/C15H19NO4/c1-10-4-3-5-11(8-10)14-12(15(18)19)9-13(17)16(14)6-7-20-2/h3-5,8,12,14H,6-7,9H2,1-2H3,(H,18,19)/p-1/t12-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2696 kcal/mol

Physical Properties
Molecular Weight: 276.312 g/mol	logS: -2.08511	SlogP: 0.37642	Reactive groups: 0

Topological Properties
Globularity: 0.222726	Sterimol/B1: 2.24309	Sterimol/B2: 3.88571	Sterimol/B3: 5.15139
Sterimol/B4: 6.88565	Sterimol/L: 13.5811

Surface and Volume Properties
Accessible surface: 504.206	Positive charged surface: 334.338	Negative charged surface: 169.868	Volume: 269.625
Hydrophobic surface: 390.305	Hydrophilic surface: 113.901

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

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:

MMs00002449
ACDBLOCKS-ZINC04235160