MMsINC Database Search


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MMsINC code: MMs03444712

Type: Neutral
Formula: C₁₄H₂₂O

SMILES:

Oc1ccc(cc1C(C)(C)C)C(CC)C

InChI:

InChI=1/C14H22O/c1-6-10(2)11-7-8-13(15)12(9-11)14(3,4)5/h7-10,15H,6H2,1-5H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4611 kcal/mol

Physical Properties
Molecular Weight: 206.329 g/mol	logS: -4.74864	SlogP: 4.2032	Reactive groups: 0

Topological Properties
Globularity: 0.134328	Sterimol/B1: 2.75802	Sterimol/B2: 3.26858	Sterimol/B3: 4.78316
Sterimol/B4: 5.77374	Sterimol/L: 12.5415

Surface and Volume Properties
Accessible surface: 445.514	Positive charged surface: 305.806	Negative charged surface: 139.708	Volume: 235.5
Hydrophobic surface: 324.525	Hydrophilic surface: 120.989

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.