MMsINC Database Search


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MMsINC code: MMs00010975

Type: Neutral
Formula: C₁₂H₁₀O

SMILES:

O=C(C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C12H10O/c1-9(13)11-8-4-6-10-5-2-3-7-12(10)11/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2084 kcal/mol

Physical Properties
Molecular Weight: 170.211 g/mol	logS: -3.57503	SlogP: 3.0424	Reactive groups: 0

Topological Properties
Globularity: 0.0119352	Sterimol/B1: 2.18975	Sterimol/B2: 2.535	Sterimol/B3: 3.57846
Sterimol/B4: 5.62922	Sterimol/L: 11.2224

Surface and Volume Properties
Accessible surface: 364.066	Positive charged surface: 189.01	Negative charged surface: 164.825	Volume: 175.75
Hydrophobic surface: 331.946	Hydrophilic surface: 32.12

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.