MMsINC Database Search


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MMsINC code: MMs02309724

Type: Neutral
Formula: C₁₂H₁₆O

SMILES:

O=C(C(CCC)C)c1ccccc1

InChI:

InChI=1/C12H16O/c1-3-7-10(2)12(13)11-8-5-4-6-9-11/h4-6,8-10H,3,7H2,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6746 kcal/mol

Physical Properties
Molecular Weight: 176.259 g/mol	logS: -3.13113	SlogP: 3.3055	Reactive groups: 0

Topological Properties
Globularity: 0.0821432	Sterimol/B1: 2.37392	Sterimol/B2: 3.548	Sterimol/B3: 4.09749
Sterimol/B4: 4.44632	Sterimol/L: 13.6305

Surface and Volume Properties
Accessible surface: 408.839	Positive charged surface: 251.445	Negative charged surface: 157.394	Volume: 197.75
Hydrophobic surface: 339.188	Hydrophilic surface: 69.651

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.