MMsINC Database Search


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MMsINC code: MMs02429348

Type: Ionized
Formula: C₁₃H₁₁O₃-

SMILES:

O=C1C=C(C(=O)[O-])C(CC1)c1ccccc1

InChI:

InChI=1/C13H12O3/c14-10-6-7-11(12(8-10)13(15)16)9-4-2-1-3-5-9/h1-5,8,11H,6-7H2,(H,15,16)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9047 kcal/mol

Physical Properties
Molecular Weight: 215.228 g/mol	logS: -2.63005	SlogP: 0.8094	Reactive groups: 1

Topological Properties
Globularity: 0.201373	Sterimol/B1: 3.27502	Sterimol/B2: 3.7688	Sterimol/B3: 4.53833
Sterimol/B4: 5.1976	Sterimol/L: 12.296

Surface and Volume Properties
Accessible surface: 402.768	Positive charged surface: 210.217	Negative charged surface: 192.551	Volume: 205.75
Hydrophobic surface: 280.243	Hydrophilic surface: 122.525

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs02429347
NCID-ZINC05023701