MMsINC Database Search


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MMsINC code: MMs02370017

Type: Neutral
Formula: C₁₂H₁₀O₃

SMILES:

o1c2c(cc(cc2)C(=O)C)cc1C(=O)C

InChI:

InChI=1/C12H10O3/c1-7(13)9-3-4-11-10(5-9)6-12(15-11)8(2)14/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4525 kcal/mol

Physical Properties
Molecular Weight: 202.209 g/mol	logS: -3.60767	SlogP: 2.838	Reactive groups: 0

Topological Properties
Globularity: 0.0110066	Sterimol/B1: 2.37473	Sterimol/B2: 2.37629	Sterimol/B3: 3.864
Sterimol/B4: 4.16342	Sterimol/L: 14.3938

Surface and Volume Properties
Accessible surface: 412.082	Positive charged surface: 223.27	Negative charged surface: 182.427	Volume: 191.125
Hydrophobic surface: 324.227	Hydrophilic surface: 87.855

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.