MMsINC Database Search


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MMsINC code: MMs02252818

Type: Neutral
Formula: C₁₂H₁₆O

SMILES:

O(CC)c1ccc(cc1CC=C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4839 kcal/mol

Physical Properties
Molecular Weight: 176.259 g/mol	logS: -3.39455	SlogP: 3.12219	Reactive groups: 0

Topological Properties
Globularity: 0.0791968	Sterimol/B1: 2.81671	Sterimol/B2: 3.06245	Sterimol/B3: 3.97667
Sterimol/B4: 6.52815	Sterimol/L: 12.0907

Surface and Volume Properties
Accessible surface: 427.685	Positive charged surface: 284.015	Negative charged surface: 143.67	Volume: 202.625
Hydrophobic surface: 355.673	Hydrophilic surface: 72.012

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.