MMsINC Database Search


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MMsINC code: MMs01901078

Type: Ionized
Formula: C₁₈H₁₆NO₄-

SMILES:

O1c2c(ccc(OCC)c2)C(C(C(=O)[O-])=C1N)c1ccccc1

InChI:

InChI=1/C18H17NO4/c1-2-22-12-8-9-13-14(10-12)23-17(19)16(18(20)21)15(13)11-6-4-3-5-7-11/h3-10,15H,2,19H2,1H3,(H,20,21)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4021 kcal/mol

Physical Properties
Molecular Weight: 310.329 g/mol	logS: -4.54396	SlogP: 1.5298	Reactive groups: 0

Topological Properties
Globularity: 0.107674	Sterimol/B1: 4.00878	Sterimol/B2: 4.12265	Sterimol/B3: 5.02404
Sterimol/B4: 6.10784	Sterimol/L: 14.4883

Surface and Volume Properties
Accessible surface: 542.729	Positive charged surface: 329.478	Negative charged surface: 213.251	Volume: 291.625
Hydrophobic surface: 390.536	Hydrophilic surface: 152.193

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

search links for this molecule:

Parent related molecule:

MMs01901077
IBS-ZINC04844205