MMsINC Database Search


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MMsINC code: MMs03276351

Type: Neutral
Formula: C₁₂H₁₆O

SMILES:

O=C(C(CC)CC)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8499 kcal/mol

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

Topological Properties
Globularity: 0.129984	Sterimol/B1: 2.46376	Sterimol/B2: 3.5646	Sterimol/B3: 4.2127
Sterimol/B4: 4.36721	Sterimol/L: 12.3888

Surface and Volume Properties
Accessible surface: 389.839	Positive charged surface: 242.995	Negative charged surface: 146.844	Volume: 195.5
Hydrophobic surface: 323.352	Hydrophilic surface: 66.487

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.