MMsINC Database Search


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MMsINC code: MMs00023834

Type: Neutral
Formula: C₁₂H₁₀O₃

SMILES:

Oc1ccc2c(cccc2)c1C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8336 kcal/mol

Physical Properties
Molecular Weight: 202.209 g/mol	logS: -3.28254	SlogP: 2.332	Reactive groups: 0

Topological Properties
Globularity: 0.0401611	Sterimol/B1: 2.42823	Sterimol/B2: 3.67145	Sterimol/B3: 3.89053
Sterimol/B4: 6.13183	Sterimol/L: 11.5241

Surface and Volume Properties
Accessible surface: 396.983	Positive charged surface: 238.192	Negative charged surface: 148.452	Volume: 191.75
Hydrophobic surface: 318.633	Hydrophilic surface: 78.35

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.