MMsINC Database Search


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MMsINC code: MMs00465663

Type: Neutral
Formula: C₁₈H₂₄O

SMILES:

OC(Cc1c2c(ccc1)cccc2)CCCCCC

InChI:

InChI=1/C18H24O/c1-2-3-4-5-12-17(19)14-16-11-8-10-15-9-6-7-13-18(15)16/h6-11,13,17,19H,2-5,12,14H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4184 kcal/mol

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

Topological Properties
Globularity: 0.0459591	Sterimol/B1: 2.20293	Sterimol/B2: 4.27357	Sterimol/B3: 4.59403
Sterimol/B4: 5.25995	Sterimol/L: 17.5199

Surface and Volume Properties
Accessible surface: 543.733	Positive charged surface: 361.8	Negative charged surface: 173.636	Volume: 286.625
Hydrophobic surface: 497.248	Hydrophilic surface: 46.485

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.