MMsINC Database Search


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MMsINC code: MMs03281970

Type: Neutral
Formula: C₁₉H₃₄O

SMILES:

O=C1CCCCC1CC=C(CCC(C)C)CCC(C)C

InChI:

InChI=1/C19H34O/c1-15(2)9-11-17(12-10-16(3)4)13-14-18-7-5-6-8-19(18)20/h13,15-16,18H,5-12,14H2,1-4H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3522 kcal/mol

Physical Properties
Molecular Weight: 278.48 g/mol	logS: -6.4155	SlogP: 5.9346	Reactive groups: 0

Topological Properties
Globularity: 0.114276	Sterimol/B1: 2.46746	Sterimol/B2: 2.53786	Sterimol/B3: 4.78346
Sterimol/B4: 10.3117	Sterimol/L: 14.2909

Surface and Volume Properties
Accessible surface: 599.028	Positive charged surface: 446.744	Negative charged surface: 152.284	Volume: 328.375
Hydrophobic surface: 487.998	Hydrophilic surface: 111.03

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

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.