MMsINC Database Search


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MMsINC code: MMs02553242

Type: Neutral
Formula: C₁₂H₁₀O₃

SMILES:

o1c(ccc1C=O)-c1ccccc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3807 kcal/mol

Physical Properties
Molecular Weight: 202.209 g/mol	logS: -3.58812	SlogP: 2.7677	Reactive groups: 1

Topological Properties
Globularity: 0.0633525	Sterimol/B1: 2.40384	Sterimol/B2: 2.59751	Sterimol/B3: 3.68395
Sterimol/B4: 7.28733	Sterimol/L: 12.3874

Surface and Volume Properties
Accessible surface: 418.478	Positive charged surface: 270.117	Negative charged surface: 148.362	Volume: 193.625
Hydrophobic surface: 341.928	Hydrophilic surface: 76.55

Pharmacophoric Properties
Hydrogen bond donors: 0	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.