MMsINC Database Search


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MMsINC code: MMs02434419

Type: Neutral
Formula: C₁₅H₂₀O

SMILES:

O=C(\C=C/c1ccc(cc1)C)CCCCC

InChI:

InChI=1/C15H20O/c1-3-4-5-6-15(16)12-11-14-9-7-13(2)8-10-14/h7-12H,3-6H2,1-2H3/b12-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.023 kcal/mol

Physical Properties
Molecular Weight: 216.324 g/mol	logS: -4.42432	SlogP: 4.15762	Reactive groups: 1

Topological Properties
Globularity: 0.0458576	Sterimol/B1: 2.80308	Sterimol/B2: 3.23937	Sterimol/B3: 3.56246
Sterimol/B4: 6.27224	Sterimol/L: 14.7359

Surface and Volume Properties
Accessible surface: 494.975	Positive charged surface: 338.904	Negative charged surface: 156.07	Volume: 245.75
Hydrophobic surface: 459.887	Hydrophilic surface: 35.088

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.