MMsINC Database Search


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MMsINC code: MMs00275944

Type: Ionized
Formula: C₁₂H₁₁O₃-

SMILES:

o1cc(c2cc(C)c(cc12)C)CC(=O)[O-]

InChI:

InChI=1/C12H12O3/c1-7-3-10-9(5-12(13)14)6-15-11(10)4-8(7)2/h3-4,6H,5H2,1-2H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0755 kcal/mol

Physical Properties
Molecular Weight: 203.217 g/mol	logS: -4.06937	SlogP: 1.34201	Reactive groups: 0

Topological Properties
Globularity: 0.0540847	Sterimol/B1: 2.38894	Sterimol/B2: 2.63614	Sterimol/B3: 3.57126
Sterimol/B4: 6.20967	Sterimol/L: 11.6355

Surface and Volume Properties
Accessible surface: 396.95	Positive charged surface: 201.834	Negative charged surface: 190.922	Volume: 194.5
Hydrophobic surface: 300.312	Hydrophilic surface: 96.638

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

MMs00275943
ASINEX-ZINC02650732