MMsINC Database Search


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MMsINC code: MMs00042403

Type: Tautomer
Formula: C₁₀H₁₀O₃

SMILES:

o1cccc1C1CC(=O)C=C(O)C1

InChI:

InChI=1/C10H10O3/c11-8-4-7(5-9(12)6-8)10-2-1-3-13-10/h1-3,6-7,11H,4-5H2/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.5464 kcal/mol

Physical Properties
Molecular Weight: 178.187 g/mol	logS: -1.46997	SlogP: 2.168	Reactive groups: 1

Topological Properties
Globularity: 0.121157	Sterimol/B1: 3.23856	Sterimol/B2: 3.56594	Sterimol/B3: 3.60056
Sterimol/B4: 4.52624	Sterimol/L: 11.4665

Surface and Volume Properties
Accessible surface: 368.036	Positive charged surface: 192.9	Negative charged surface: 175.136	Volume: 166.25
Hydrophobic surface: 267.252	Hydrophilic surface: 100.784

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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

search links for this molecule:

Parent related molecule:

MMs00042402
APOLLO-ZINC00078239