MMsINC Database Search


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MMsINC code: MMs02669230

Type: Neutral
Formula: C₁₀H₈O₃

SMILES:

O1c2cc(C)c(O)cc2C=CC1=O

InChI:

InChI=1/C10H8O3/c1-6-4-9-7(5-8(6)11)2-3-10(12)13-9/h2-5,11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0388 kcal/mol

Physical Properties
Molecular Weight: 176.171 g/mol	logS: -2.56952	SlogP: 1.63282	Reactive groups: 0

Topological Properties
Globularity: 0.0162044	Sterimol/B1: 2.15362	Sterimol/B2: 2.51027	Sterimol/B3: 2.91283
Sterimol/B4: 4.93277	Sterimol/L: 11.0342

Surface and Volume Properties
Accessible surface: 353.964	Positive charged surface: 195.977	Negative charged surface: 157.988	Volume: 162.75
Hydrophobic surface: 242.678	Hydrophilic surface: 111.286

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.