MMsINC Database Search


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MMsINC code: MMs02319076

Type: Neutral
Formula: C₁₄H₂₀O₂

SMILES:

O1C(C)C(OC1(CCc1ccccc1)C)C

InChI:

InChI=1/C14H20O2/c1-11-12(2)16-14(3,15-11)10-9-13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3/t11-,12+,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8467 kcal/mol

Physical Properties
Molecular Weight: 220.312 g/mol	logS: -3.09339	SlogP: 3.15917	Reactive groups: 0

Topological Properties
Globularity: 0.0679483	Sterimol/B1: 2.32041	Sterimol/B2: 2.33428	Sterimol/B3: 4.23042
Sterimol/B4: 6.23997	Sterimol/L: 14.1649

Surface and Volume Properties
Accessible surface: 461.99	Positive charged surface: 294.942	Negative charged surface: 167.049	Volume: 237.125
Hydrophobic surface: 385.616	Hydrophilic surface: 76.374

Pharmacophoric Properties
Hydrogen bond donors: 0	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.