MMsINC Database Search


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MMsINC code: MMs02544446

Type: Neutral
Formula: C₁₂H₁₀O

SMILES:

O=Cc1c2c(cccc2)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1769 kcal/mol

Physical Properties
Molecular Weight: 170.211 g/mol	logS: -3.74279	SlogP: 2.96072	Reactive groups: 1

Topological Properties
Globularity: 0.015612	Sterimol/B1: 2.10499	Sterimol/B2: 2.51227	Sterimol/B3: 4.20809
Sterimol/B4: 5.77039	Sterimol/L: 9.86211

Surface and Volume Properties
Accessible surface: 362.719	Positive charged surface: 192.837	Negative charged surface: 158.979	Volume: 177.125
Hydrophobic surface: 300.471	Hydrophilic surface: 62.248

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.