MMsINC Database Search


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MMsINC code: MMs02546464

Type: Neutral
Formula: C₁₂H₁₆O

SMILES:

O=C(CC)c1ccc(cc1)C(C)C

InChI:

InChI=1/C12H16O/c1-4-12(13)11-7-5-10(6-8-11)9(2)3/h5-9H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3985 kcal/mol

Physical Properties
Molecular Weight: 176.259 g/mol	logS: -3.40328	SlogP: 3.4027	Reactive groups: 0

Topological Properties
Globularity: 0.0715789	Sterimol/B1: 2.91113	Sterimol/B2: 3.62283	Sterimol/B3: 3.62545
Sterimol/B4: 4.45761	Sterimol/L: 13.1712

Surface and Volume Properties
Accessible surface: 410.906	Positive charged surface: 269.088	Negative charged surface: 141.818	Volume: 199.75
Hydrophobic surface: 317.257	Hydrophilic surface: 93.649

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.