MMsINC Database Search


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MMsINC code: MMs00465665

Type: Neutral
Formula: C₁₈H₂₄O

SMILES:

OC(Cc1cc2c(cc1)cccc2)CCCCCC

InChI:

InChI=1/C18H24O/c1-2-3-4-5-10-18(19)14-15-11-12-16-8-6-7-9-17(16)13-15/h6-9,11-13,18-19H,2-5,10,14H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.492 kcal/mol

Physical Properties
Molecular Weight: 256.389 g/mol	logS: -5.68511	SlogP: 4.71357	Reactive groups: 0

Topological Properties
Globularity: 0.0421681	Sterimol/B1: 2.37778	Sterimol/B2: 3.61328	Sterimol/B3: 4.51337
Sterimol/B4: 5.01836	Sterimol/L: 19.1207

Surface and Volume Properties
Accessible surface: 556.524	Positive charged surface: 371.141	Negative charged surface: 174.476	Volume: 288.25
Hydrophobic surface: 501.25	Hydrophilic surface: 55.274

Pharmacophoric Properties
Hydrogen bond donors: 1	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.