MMsINC Database Search


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MMsINC code: MMs02672388

Type: Neutral
Formula: C₁₄H₂₀O₂

SMILES:

OC1C(O)C(c2c(cccc2)C1(C)C)(C)C

InChI:

InChI=1/C14H20O2/c1-13(2)9-7-5-6-8-10(9)14(3,4)12(16)11(13)15/h5-8,11-12,15-16H,1-4H3/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.014 kcal/mol

Physical Properties
Molecular Weight: 220.312 g/mol	logS: -2.00578	SlogP: 1.9772	Reactive groups: 0

Topological Properties
Globularity: 0.376626	Sterimol/B1: 2.22732	Sterimol/B2: 3.35115	Sterimol/B3: 4.98967
Sterimol/B4: 6.344	Sterimol/L: 9.54338

Surface and Volume Properties
Accessible surface: 403.751	Positive charged surface: 275.22	Negative charged surface: 128.531	Volume: 227.25
Hydrophobic surface: 293.341	Hydrophilic surface: 110.41

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.