MMsINC Database Search


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MMsINC code: MMs02450205

Type: Neutral
Formula: C₁₈H₂₆O

SMILES:

O(C\C=C(\CC\C=C(\CC)/C)/C)c1ccccc1C

InChI:

InChI=1/C18H26O/c1-5-15(2)9-8-10-16(3)13-14-19-18-12-7-6-11-17(18)4/h6-7,9,11-13H,5,8,10,14H2,1-4H3/b15-9-,16-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8422 kcal/mol

Physical Properties
Molecular Weight: 258.405 g/mol	logS: -5.12184	SlogP: 5.45662	Reactive groups: 0

Topological Properties
Globularity: 0.111829	Sterimol/B1: 3.42849	Sterimol/B2: 4.32661	Sterimol/B3: 5.22724
Sterimol/B4: 5.4396	Sterimol/L: 14.8484

Surface and Volume Properties
Accessible surface: 565.513	Positive charged surface: 370.136	Negative charged surface: 195.377	Volume: 299.25
Hydrophobic surface: 518.772	Hydrophilic surface: 46.741

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.