MMsINC Database Search


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MMsINC code: MMs02355978

Type: Neutral
Formula: C₁₄H₂₀O

SMILES:

O(CC=C(C)C)c1ccc(cc1)CCC

InChI:

InChI=1/C14H20O/c1-4-5-13-6-8-14(9-7-13)15-11-10-12(2)3/h6-10H,4-5,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7558 kcal/mol

Physical Properties
Molecular Weight: 204.313 g/mol	logS: -4.09665	SlogP: 3.98407	Reactive groups: 0

Topological Properties
Globularity: 0.0379975	Sterimol/B1: 2.49602	Sterimol/B2: 2.9275	Sterimol/B3: 3.65101
Sterimol/B4: 5.11305	Sterimol/L: 16.3366

Surface and Volume Properties
Accessible surface: 486.136	Positive charged surface: 324.472	Negative charged surface: 161.665	Volume: 237.375
Hydrophobic surface: 434.787	Hydrophilic surface: 51.349

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.