MMsINC Database Search


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MMsINC code: MMs02179015

Type: Neutral
Formula: C₁₈H₂₄O

SMILES:

OC(CC(CCCC(C)=C)C)C#Cc1ccccc1

InChI:

InChI=1/C18H24O/c1-15(2)8-7-9-16(3)14-18(19)13-12-17-10-5-4-6-11-17/h4-6,10-11,16,18-19H,1,7-9,14H2,2-3H3/t16-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0561 kcal/mol

Physical Properties
Molecular Weight: 256.389 g/mol	logS: -5.68224	SlogP: 4.17161	Reactive groups: 0

Topological Properties
Globularity: 0.040054	Sterimol/B1: 2.32425	Sterimol/B2: 2.39569	Sterimol/B3: 4.83293
Sterimol/B4: 5.94168	Sterimol/L: 19.4241

Surface and Volume Properties
Accessible surface: 585.332	Positive charged surface: 364.588	Negative charged surface: 220.744	Volume: 295.875
Hydrophobic surface: 477.433	Hydrophilic surface: 107.899

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.