MMsINC Database Search


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MMsINC code: MMs00011542

Type: Neutral
Formula: C₁₂H₁₄O

SMILES:

O=C(C1CCCC1)c1ccccc1

InChI:

InChI=1/C12H14O/c13-12(11-8-4-5-9-11)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.145 kcal/mol

Physical Properties
Molecular Weight: 174.243 g/mol	logS: -3.02909	SlogP: 3.0595	Reactive groups: 0

Topological Properties
Globularity: 0.0824318	Sterimol/B1: 3.35552	Sterimol/B2: 3.38382	Sterimol/B3: 3.38832
Sterimol/B4: 4.40956	Sterimol/L: 12.1796

Surface and Volume Properties
Accessible surface: 390.845	Positive charged surface: 245.509	Negative charged surface: 145.336	Volume: 189.375
Hydrophobic surface: 364.115	Hydrophilic surface: 26.73

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.