MMsINC Database Search


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MMsINC code: MMs02386376

Type: Ionized
Formula: C₁₃H₁₃O₃-

SMILES:

O=C1c2c(CC(C)C1CC(=O)[O-])cccc2

InChI:

InChI=1/C13H14O3/c1-8-6-9-4-2-3-5-10(9)13(16)11(8)7-12(14)15/h2-5,8,11H,6-7H2,1H3,(H,14,15)/p-1/t8-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4552 kcal/mol

Physical Properties
Molecular Weight: 217.244 g/mol	logS: -2.79879	SlogP: 0.81767	Reactive groups: 0

Topological Properties
Globularity: 0.14326	Sterimol/B1: 2.11411	Sterimol/B2: 2.51788	Sterimol/B3: 4.8628
Sterimol/B4: 5.95105	Sterimol/L: 12.6464

Surface and Volume Properties
Accessible surface: 409.697	Positive charged surface: 223.788	Negative charged surface: 185.91	Volume: 211
Hydrophobic surface: 279.346	Hydrophilic surface: 130.351

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs02386375
NCID-ZINC04416608