MMsINC Database Search


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MMsINC code: MMs00598194

Type: Neutral
Formula: C₁₂H₁₀O₃

SMILES:

o1c(cc(C=O)c1OC)-c1ccccc1

InChI:

InChI=1/C12H10O3/c1-14-12-10(8-13)7-11(15-12)9-5-3-2-4-6-9/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5853 kcal/mol

Physical Properties
Molecular Weight: 202.209 g/mol	logS: -3.74646	SlogP: 2.7677	Reactive groups: 1

Topological Properties
Globularity: 0.00724453	Sterimol/B1: 1.969	Sterimol/B2: 2.37463	Sterimol/B3: 2.37576
Sterimol/B4: 7.38042	Sterimol/L: 12.5154

Surface and Volume Properties
Accessible surface: 417.68	Positive charged surface: 269.169	Negative charged surface: 148.511	Volume: 196.125
Hydrophobic surface: 333.814	Hydrophilic surface: 83.866

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.