MMsINC Database Search


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MMsINC code: MMs03000112

Type: Neutral
Formula: C₁₇H₂₀O

SMILES:

O(Cc1ccc(cc1)CCc1ccc(cc1)C)C

InChI:

InChI=1/C17H20O/c1-14-3-5-15(6-4-14)7-8-16-9-11-17(12-10-16)13-18-2/h3-6,9-12H,7-8,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6008 kcal/mol

Physical Properties
Molecular Weight: 240.346 g/mol	logS: -4.4663	SlogP: 4.19296	Reactive groups: 0

Topological Properties
Globularity: 0.0200124	Sterimol/B1: 2.66376	Sterimol/B2: 3.15278	Sterimol/B3: 3.61743
Sterimol/B4: 3.61866	Sterimol/L: 18.2713

Surface and Volume Properties
Accessible surface: 535.925	Positive charged surface: 353.689	Negative charged surface: 182.236	Volume: 267.875
Hydrophobic surface: 519.651	Hydrophilic surface: 16.274

Pharmacophoric Properties
Hydrogen bond donors: 0	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.