MMsINC Database Search


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MMsINC code: MMs03913001

Type: Neutral
Formula: C₁₂H₁₀O₃

SMILES:

o1c(ccc1CC(O)=O)-c1ccccc1

InChI:

InChI=1/C12H10O3/c13-12(14)8-10-6-7-11(15-10)9-4-2-1-3-5-9/h1-7H,8H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0011 kcal/mol

Physical Properties
Molecular Weight: 202.209 g/mol	logS: -3.5625	SlogP: 2.57367	Reactive groups: 0

Topological Properties
Globularity: 0.0407877	Sterimol/B1: 3.03041	Sterimol/B2: 3.19076	Sterimol/B3: 3.47649
Sterimol/B4: 4.77361	Sterimol/L: 13.7946

Surface and Volume Properties
Accessible surface: 417.167	Positive charged surface: 232.414	Negative charged surface: 184.754	Volume: 193
Hydrophobic surface: 314.539	Hydrophilic surface: 102.628

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

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Ions/Tautomers related molecules

MMs03913002
SIAL-ZINC00409411