MMsINC Database Search


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MMsINC code: MMs02353664

Type: Ionized
Formula: C₂₀H₁₅O₃-

SMILES:

O(C)c1ccc(cc1)\C=C(\C(=O)[O-])/c1c2c(ccc1)cccc2

InChI:

InChI=1/C20H16O3/c1-23-16-11-9-14(10-12-16)13-19(20(21)22)18-8-4-6-15-5-2-3-7-17(15)18/h2-13H,1H3,(H,21,22)/p-1/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3 kcal/mol

Physical Properties
Molecular Weight: 303.337 g/mol	logS: -5.8263	SlogP: 3.1389	Reactive groups: 0

Topological Properties
Globularity: 0.241766	Sterimol/B1: 3.25781	Sterimol/B2: 4.3598	Sterimol/B3: 5.23999
Sterimol/B4: 7.32668	Sterimol/L: 13.4102

Surface and Volume Properties
Accessible surface: 534.598	Positive charged surface: 308.462	Negative charged surface: 221.231	Volume: 301.125
Hydrophobic surface: 446.657	Hydrophilic surface: 87.941

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

search links for this molecule:

Parent related molecule:

MMs02353663
NCID-ZINC01730815