MMsINC Database Search


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MMsINC code: MMs02903569

Type: Neutral
Formula: C₁₁H₁₆O

SMILES:

O(C(C)(C)C)c1ccc(cc1)C

InChI:

InChI=1/C11H16O/c1-9-5-7-10(8-6-9)12-11(2,3)4/h5-8H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3065 kcal/mol

Physical Properties
Molecular Weight: 164.248 g/mol	logS: -2.89081	SlogP: 3.17232	Reactive groups: 0

Topological Properties
Globularity: 0.101868	Sterimol/B1: 3.06075	Sterimol/B2: 3.59399	Sterimol/B3: 3.59743
Sterimol/B4: 4.70049	Sterimol/L: 12.0907

Surface and Volume Properties
Accessible surface: 385.469	Positive charged surface: 247.006	Negative charged surface: 138.463	Volume: 184.625
Hydrophobic surface: 325.544	Hydrophilic surface: 59.925

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.