MMsINC Database Search


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MMsINC code: MMs00050793

Type: Neutral
Formula: C₁₈H₂₀O

SMILES:

Oc1cc2Cc3cc(ccc3-c2cc1)CCCCC

InChI:

InChI=1/C18H20O/c1-2-3-4-5-13-6-8-17-14(10-13)11-15-12-16(19)7-9-18(15)17/h6-10,12,19H,2-5,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7472 kcal/mol

Physical Properties
Molecular Weight: 252.357 g/mol	logS: -6.45499	SlogP: 4.69604	Reactive groups: 0

Topological Properties
Globularity: 0.0367703	Sterimol/B1: 2.47251	Sterimol/B2: 3.49031	Sterimol/B3: 4.00788
Sterimol/B4: 4.56722	Sterimol/L: 18.0015

Surface and Volume Properties
Accessible surface: 529.377	Positive charged surface: 350.704	Negative charged surface: 167.732	Volume: 273.375
Hydrophobic surface: 455.093	Hydrophilic surface: 74.284

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.