MMsINC Database Search


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MMsINC code: MMs02843572

Type: Neutral
Formula: C₁₄H₂₀O₃

SMILES:

O1C(OCC1CO)(C)c1ccc(cc1)C(C)C

InChI:

InChI=1/C14H20O3/c1-10(2)11-4-6-12(7-5-11)14(3)16-9-13(8-15)17-14/h4-7,10,13,15H,8-9H2,1-3H3/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0586 kcal/mol

Physical Properties
Molecular Weight: 236.311 g/mol	logS: -3.47755	SlogP: 2.7019	Reactive groups: 0

Topological Properties
Globularity: 0.102089	Sterimol/B1: 2.73787	Sterimol/B2: 4.11706	Sterimol/B3: 4.51244
Sterimol/B4: 4.67963	Sterimol/L: 14.0746

Surface and Volume Properties
Accessible surface: 486.531	Positive charged surface: 348.485	Negative charged surface: 138.047	Volume: 246.5
Hydrophobic surface: 365.793	Hydrophilic surface: 120.738

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.