MMsINC Database Search


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MMsINC code: MMs02183199

Type: Neutral
Formula: C₁₅H₂₀O

SMILES:

OC(C1CCCCC1=C)c1ccc(cc1)C

InChI:

InChI=1/C15H20O/c1-11-7-9-13(10-8-11)15(16)14-6-4-3-5-12(14)2/h7-10,14-16H,2-6H2,1H3/t14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0018 kcal/mol

Physical Properties
Molecular Weight: 216.324 g/mol	logS: -3.78199	SlogP: 3.87032	Reactive groups: 0

Topological Properties
Globularity: 0.113469	Sterimol/B1: 3.21506	Sterimol/B2: 3.83302	Sterimol/B3: 3.87795
Sterimol/B4: 5.0478	Sterimol/L: 13.5314

Surface and Volume Properties
Accessible surface: 452.332	Positive charged surface: 294.016	Negative charged surface: 158.317	Volume: 236.875
Hydrophobic surface: 389.897	Hydrophilic surface: 62.435

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