MMsINC Database Search


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MMsINC code: MMs00009588

Type: Neutral
Formula: C₁₂H₁₆O

SMILES:

O=C(CCCCC)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8473 kcal/mol

Physical Properties
Molecular Weight: 176.259 g/mol	logS: -3.44458	SlogP: 3.4496	Reactive groups: 0

Topological Properties
Globularity: 0.0210024	Sterimol/B1: 2.37532	Sterimol/B2: 2.37685	Sterimol/B3: 3.53189
Sterimol/B4: 4.30805	Sterimol/L: 15.0418

Surface and Volume Properties
Accessible surface: 421.944	Positive charged surface: 272.684	Negative charged surface: 149.26	Volume: 199.375
Hydrophobic surface: 367.694	Hydrophilic surface: 54.25

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.