MMsINC Database Search


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MMsINC code: MMs02280199

Type: Neutral
Formula: C₁₁H₁₀O

SMILES:

O=C1c2c(CCC1=C)cccc2

InChI:

InChI=1/C11H10O/c1-8-6-7-9-4-2-3-5-10(9)11(8)12/h2-5H,1,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4759 kcal/mol

Physical Properties
Molecular Weight: 158.2 g/mol	logS: -2.57485	SlogP: 2.37167	Reactive groups: 1

Topological Properties
Globularity: 0.0557331	Sterimol/B1: 2.17253	Sterimol/B2: 3.42399	Sterimol/B3: 3.62406
Sterimol/B4: 4.86233	Sterimol/L: 10.9132

Surface and Volume Properties
Accessible surface: 352.56	Positive charged surface: 195.121	Negative charged surface: 157.439	Volume: 166.5
Hydrophobic surface: 280.557	Hydrophilic surface: 72.003

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.