MMsINC Database Search


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MMsINC code: MMs03445181

Type: Neutral
Formula: C₁₂H₁₆O

SMILES:

OC(\C=C/c1ccccc1)(CC)C

InChI:

InChI=1/C12H16O/c1-3-12(2,13)10-9-11-7-5-4-6-8-11/h4-10,13H,3H2,1-2H3/b10-9-/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0592 kcal/mol

Physical Properties
Molecular Weight: 176.259 g/mol	logS: -2.51791	SlogP: 2.8608	Reactive groups: 0

Topological Properties
Globularity: 0.252256	Sterimol/B1: 2.16908	Sterimol/B2: 2.90165	Sterimol/B3: 5.01864
Sterimol/B4: 5.22627	Sterimol/L: 10.8041

Surface and Volume Properties
Accessible surface: 386.017	Positive charged surface: 253.103	Negative charged surface: 132.914	Volume: 196
Hydrophobic surface: 333.118	Hydrophilic surface: 52.899

Pharmacophoric Properties
Hydrogen bond donors: 1	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.