MMsINC Database Search


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MMsINC code: MMs02231163

Type: Neutral
Formula: C₁₁H₁₀O₂

SMILES:

O1c2c(C=C(CC)C1=O)cccc2

InChI:

InChI=1/C11H10O2/c1-2-8-7-9-5-3-4-6-10(9)13-11(8)12/h3-7H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1677 kcal/mol

Physical Properties
Molecular Weight: 174.199 g/mol	logS: -3.30317	SlogP: 2.399	Reactive groups: 0

Topological Properties
Globularity: 0.0486669	Sterimol/B1: 2.1047	Sterimol/B2: 3.4689	Sterimol/B3: 3.67507
Sterimol/B4: 4.37944	Sterimol/L: 12.1598

Surface and Volume Properties
Accessible surface: 370.51	Positive charged surface: 213.97	Negative charged surface: 156.54	Volume: 173.375
Hydrophobic surface: 292.289	Hydrophilic surface: 78.221

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.