MMsINC Database Search


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MMsINC code: MMs02220360

Type: Neutral
Formula: C₁₁H₁₀O

SMILES:

O=C1C2C(C2)c2c(C1)cccc2

InChI:

InChI=1/C11H10O/c12-11-5-7-3-1-2-4-8(7)9-6-10(9)11/h1-4,9-10H,5-6H2/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9716 kcal/mol

Physical Properties
Molecular Weight: 158.2 g/mol	logS: -1.91678	SlogP: 1.91527	Reactive groups: 0

Topological Properties
Globularity: 0.12473	Sterimol/B1: 3.13575	Sterimol/B2: 3.37852	Sterimol/B3: 3.75284
Sterimol/B4: 4.42895	Sterimol/L: 9.85917

Surface and Volume Properties
Accessible surface: 342.007	Positive charged surface: 192.449	Negative charged surface: 149.558	Volume: 162.625
Hydrophobic surface: 274.366	Hydrophilic surface: 67.641

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.