MMsINC Database Search


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MMsINC code: MMs00649076

Type: Neutral
Formula: C₁₄H₁₂O

SMILES:

O=C(C)c1c2c3c(CCc3ccc2)cc1

InChI:

InChI=1/C14H12O/c1-9(15)12-8-7-11-6-5-10-3-2-4-13(12)14(10)11/h2-4,7-8H,5-6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8625 kcal/mol

Physical Properties
Molecular Weight: 196.249 g/mol	logS: -4.42083	SlogP: 3.14094	Reactive groups: 0

Topological Properties
Globularity: 0.0256904	Sterimol/B1: 2.38209	Sterimol/B2: 2.38571	Sterimol/B3: 4.45731
Sterimol/B4: 5.47956	Sterimol/L: 11.7661

Surface and Volume Properties
Accessible surface: 394.981	Positive charged surface: 229.191	Negative charged surface: 154.718	Volume: 201.5
Hydrophobic surface: 363.43	Hydrophilic surface: 31.551

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.