MMsINC Database Search


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MMsINC code: MMs00447844

Type: Neutral
Formula: C₁₂H₈O

SMILES:

O=C1Cc2c3c1cccc3ccc2

InChI:

InChI=1/C12H8O/c13-11-7-9-5-1-3-8-4-2-6-10(11)12(8)9/h1-6H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4803 kcal/mol

Physical Properties
Molecular Weight: 168.195 g/mol	logS: -3.75154	SlogP: 2.57857	Reactive groups: 0

Topological Properties
Globularity: 0.0193655	Sterimol/B1: 2.37656	Sterimol/B2: 2.37954	Sterimol/B3: 3.10323
Sterimol/B4: 6.8285	Sterimol/L: 9.9267

Surface and Volume Properties
Accessible surface: 349.607	Positive charged surface: 188.611	Negative charged surface: 149.925	Volume: 167.5
Hydrophobic surface: 300.863	Hydrophilic surface: 48.744

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.