MMsINC Database Search


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MMsINC code: MMs02392916

Type: Ionized
Formula: C₁₇H₁₅O₄-

SMILES:

O(C)c1cc(ccc1OC)/C(=C/c1ccccc1)/C(=O)[O-]

InChI:

InChI=1/C17H16O4/c1-20-15-9-8-13(11-16(15)21-2)14(17(18)19)10-12-6-4-3-5-7-12/h3-11H,1-2H3,(H,18,19)/p-1/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0248 kcal/mol

Physical Properties
Molecular Weight: 283.303 g/mol	logS: -3.9988	SlogP: 1.9943	Reactive groups: 0

Topological Properties
Globularity: 0.256574	Sterimol/B1: 2.1348	Sterimol/B2: 3.48664	Sterimol/B3: 5.29987
Sterimol/B4: 8.53465	Sterimol/L: 12.417

Surface and Volume Properties
Accessible surface: 518.67	Positive charged surface: 345.378	Negative charged surface: 173.292	Volume: 277.5
Hydrophobic surface: 423.712	Hydrophilic surface: 94.958

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02392915
NCID-ZINC04683285