MMsINC Database Search


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MMsINC code: MMs01243455

Type: Ionized
Formula: C₁₈H₁₆NO₅-

SMILES:

O(C)c1cc(OC)ccc1\C=C(/NC(=O)c1ccccc1)\C(=O)[O-]

InChI:

InChI=1/C18H17NO5/c1-23-14-9-8-13(16(11-14)24-2)10-15(18(21)22)19-17(20)12-6-4-3-5-7-12/h3-11H,1-2H3,(H,19,20)(H,21,22)/p-1/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.602 kcal/mol

Physical Properties
Molecular Weight: 326.328 g/mol	logS: -4.22733	SlogP: 1.2246	Reactive groups: 0

Topological Properties
Globularity: 0.242573	Sterimol/B1: 2.26904	Sterimol/B2: 3.26376	Sterimol/B3: 5.71769
Sterimol/B4: 9.50905	Sterimol/L: 13.3638

Surface and Volume Properties
Accessible surface: 593.075	Positive charged surface: 359.817	Negative charged surface: 233.258	Volume: 307.75
Hydrophobic surface: 466.167	Hydrophilic surface: 126.908

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs01243454
ENAMINE-ZINC01698470