MMsINC Database Search


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MMsINC code: MMs02269249

Type: Neutral
Formula: C₁₄H₂₂O₂

SMILES:

OC(C)c1c(C)c(C(O)C)c(C)c(C)c1C

InChI:

InChI=1/C14H22O2/c1-7-8(2)13(11(5)15)10(4)14(9(7)3)12(6)16/h11-12,15-16H,1-6H3/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8977 kcal/mol

Physical Properties
Molecular Weight: 222.328 g/mol	logS: -3.47702	SlogP: 3.21788	Reactive groups: 0

Topological Properties
Globularity: 0.150617	Sterimol/B1: 2.08894	Sterimol/B2: 3.24753	Sterimol/B3: 3.4658
Sterimol/B4: 7.68779	Sterimol/L: 10.6531

Surface and Volume Properties
Accessible surface: 438.141	Positive charged surface: 291.696	Negative charged surface: 146.445	Volume: 238.875
Hydrophobic surface: 320.283	Hydrophilic surface: 117.858

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.