MMsINC Database Search


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MMsINC code: MMs02855806

Type: Neutral
Formula: C₁₅H₂₄O₂

SMILES:

O(C(OC)C(Cc1ccc(cc1)C(C)C)C)C

InChI:

InChI=1/C15H24O2/c1-11(2)14-8-6-13(7-9-14)10-12(3)15(16-4)17-5/h6-9,11-12,15H,10H2,1-5H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7523 kcal/mol

Physical Properties
Molecular Weight: 236.355 g/mol	logS: -3.49382	SlogP: 3.60747	Reactive groups: 0

Topological Properties
Globularity: 0.0779765	Sterimol/B1: 2.2548	Sterimol/B2: 3.46962	Sterimol/B3: 4.13245
Sterimol/B4: 4.87449	Sterimol/L: 15.378

Surface and Volume Properties
Accessible surface: 512.086	Positive charged surface: 394.163	Negative charged surface: 117.923	Volume: 266.625
Hydrophobic surface: 447.629	Hydrophilic surface: 64.457

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.