MMsINC Database Search


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MMsINC code: MMs02091582

Type: Neutral
Formula: C₁₂H₁₀O₃

SMILES:

O1c2c(cccc2)C(OCC=C)=CC1=O

InChI:

InChI=1/C12H10O3/c1-2-7-14-11-8-12(13)15-10-6-4-3-5-9(10)11/h2-6,8H,1,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4978 kcal/mol

Physical Properties
Molecular Weight: 202.209 g/mol	logS: -3.35364	SlogP: 2.1491	Reactive groups: 0

Topological Properties
Globularity: 0.0202628	Sterimol/B1: 2.15119	Sterimol/B2: 3.04252	Sterimol/B3: 3.72781
Sterimol/B4: 6.34422	Sterimol/L: 13.1942

Surface and Volume Properties
Accessible surface: 412.204	Positive charged surface: 223.572	Negative charged surface: 188.632	Volume: 193.25
Hydrophobic surface: 281.487	Hydrophilic surface: 130.717

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.