MMsINC Database Search


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MMsINC code: MMs02287186

Type: Neutral
Formula: C₁₁H₁₀O₂

SMILES:

O1c2c(C=CC1=O)c(cc(c2)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1189 kcal/mol

Physical Properties
Molecular Weight: 174.199 g/mol	logS: -3.71884	SlogP: 2.23564	Reactive groups: 0

Topological Properties
Globularity: 0.0247281	Sterimol/B1: 2.51213	Sterimol/B2: 2.51514	Sterimol/B3: 3.75622
Sterimol/B4: 5.51082	Sterimol/L: 11.0561

Surface and Volume Properties
Accessible surface: 365.937	Positive charged surface: 201.762	Negative charged surface: 164.175	Volume: 174.125
Hydrophobic surface: 299.262	Hydrophilic surface: 66.675

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.