MMsINC Database Search


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MMsINC code: MMs00292105

Type: Neutral
Formula: C₁₃H₁₀O₃

SMILES:

o1cccc1C(=O)\C=C\c1ccccc1O

InChI:

InChI=1/C13H10O3/c14-11-5-2-1-4-10(11)7-8-12(15)13-6-3-9-16-13/h1-9,14H/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8223 kcal/mol

Physical Properties
Molecular Weight: 214.22 g/mol	logS: -3.35313	SlogP: 2.8813	Reactive groups: 1

Topological Properties
Globularity: 0.00192376	Sterimol/B1: 2.1451	Sterimol/B2: 2.20807	Sterimol/B3: 2.56356
Sterimol/B4: 5.91209	Sterimol/L: 14.5397

Surface and Volume Properties
Accessible surface: 435.908	Positive charged surface: 209.704	Negative charged surface: 226.204	Volume: 205.375
Hydrophobic surface: 346.583	Hydrophilic surface: 89.325

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.