MMsINC Database Search


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MMsINC code: MMs02202939

Type: Neutral
Formula: C₁₈H₂₂O

SMILES:

Oc1ccc(cc1)-c1cc(C)c(cc1)CCCCC

InChI:

InChI=1/C18H22O/c1-3-4-5-6-15-7-8-17(13-14(15)2)16-9-11-18(19)12-10-16/h7-13,19H,3-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3578 kcal/mol

Physical Properties
Molecular Weight: 254.373 g/mol	logS: -6.45803	SlogP: 5.10029	Reactive groups: 0

Topological Properties
Globularity: 0.0433404	Sterimol/B1: 2.42165	Sterimol/B2: 3.45534	Sterimol/B3: 4.12414
Sterimol/B4: 4.79964	Sterimol/L: 18.082

Surface and Volume Properties
Accessible surface: 537.904	Positive charged surface: 331.16	Negative charged surface: 196.73	Volume: 280
Hydrophobic surface: 463.299	Hydrophilic surface: 74.605

Pharmacophoric Properties
Hydrogen bond donors: 1	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.