MMsINC Database Search


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MMsINC code: MMs00025390

Type: Neutral
Formula: C₁₂H₁₀O

SMILES:

O=C(C1C=CC=C1)c1ccccc1

InChI:

InChI=1/C12H10O/c13-12(11-8-4-5-9-11)10-6-2-1-3-7-10/h1-9,11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.873 kcal/mol

Physical Properties
Molecular Weight: 170.211 g/mol	logS: -2.60675	SlogP: 2.6115	Reactive groups: 0

Topological Properties
Globularity: 0.085427	Sterimol/B1: 3.16571	Sterimol/B2: 3.40529	Sterimol/B3: 3.409
Sterimol/B4: 4.18682	Sterimol/L: 12.3761

Surface and Volume Properties
Accessible surface: 378.242	Positive charged surface: 196.246	Negative charged surface: 181.996	Volume: 178.625
Hydrophobic surface: 319.745	Hydrophilic surface: 58.497

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.