MMsINC Database Search


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MMsINC code: MMs02379198

Type: Neutral
Formula: C₁₈H₂₆O

SMILES:

O=C(C)c1cc2c(cc1C)C(CCC2(C)C)C(C)C

InChI:

InChI=1/C18H26O/c1-11(2)14-7-8-18(5,6)17-10-15(13(4)19)12(3)9-16(14)17/h9-11,14H,7-8H2,1-6H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.716 kcal/mol

Physical Properties
Molecular Weight: 258.405 g/mol	logS: -6.62341	SlogP: 5.00862	Reactive groups: 0

Topological Properties
Globularity: 0.141821	Sterimol/B1: 2.23479	Sterimol/B2: 2.95141	Sterimol/B3: 3.91593
Sterimol/B4: 8.77148	Sterimol/L: 12.9667

Surface and Volume Properties
Accessible surface: 489.769	Positive charged surface: 328.829	Negative charged surface: 160.94	Volume: 284.25
Hydrophobic surface: 390.091	Hydrophilic surface: 99.678

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.