MMsINC Database Search


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MMsINC code: MMs02353666

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)=86.5683 kcal/mol

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

Topological Properties
Globularity: 0.0501972	Sterimol/B1: 2.82364	Sterimol/B2: 4.13148	Sterimol/B3: 4.63605
Sterimol/B4: 5.63555	Sterimol/L: 16.7746

Surface and Volume Properties
Accessible surface: 553.71	Positive charged surface: 307.369	Negative charged surface: 237.217	Volume: 298.375
Hydrophobic surface: 480.157	Hydrophilic surface: 73.553

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:

MMs02353665
NCID-ZINC01730816