MMsINC Database Search


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MMsINC code: MMs03262584

Type: Neutral
Formula: C₁₂H₁₆O

SMILES:

O=C(CCC)c1ccc(cc1)CC

InChI:

InChI=1/C12H16O/c1-3-5-12(13)11-8-6-10(4-2)7-9-11/h6-9H,3-5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5686 kcal/mol

Physical Properties
Molecular Weight: 176.259 g/mol	logS: -3.40328	SlogP: 3.23177	Reactive groups: 0

Topological Properties
Globularity: 0.0381906	Sterimol/B1: 2.76497	Sterimol/B2: 2.76988	Sterimol/B3: 2.81119
Sterimol/B4: 4.88258	Sterimol/L: 14.6844

Surface and Volume Properties
Accessible surface: 422.429	Positive charged surface: 277.48	Negative charged surface: 144.95	Volume: 197.25
Hydrophobic surface: 343.709	Hydrophilic surface: 78.72

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.