MMsINC Database Search


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MMsINC code: MMs02393031

Type: Neutral
Formula: C₁₈H₂₆O

SMILES:

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

InChI:

InChI=1/C18H26O/c1-7-18(6)9-8-17(4,5)15-11-14(13(3)19)12(2)10-16(15)18/h10-11H,7-9H2,1-6H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.993 kcal/mol

Physical Properties
Molecular Weight: 258.405 g/mol	logS: -6.62341	SlogP: 4.93672	Reactive groups: 0

Topological Properties
Globularity: 0.146751	Sterimol/B1: 2.75781	Sterimol/B2: 4.01669	Sterimol/B3: 4.53743
Sterimol/B4: 6.86332	Sterimol/L: 13.0891

Surface and Volume Properties
Accessible surface: 490.298	Positive charged surface: 325.038	Negative charged surface: 165.26	Volume: 286.5
Hydrophobic surface: 388.219	Hydrophilic surface: 102.079

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.