MMsINC Database Search


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MMsINC code: MMs03005285

Type: Neutral
Formula: C₁₇H₂₀O₂

SMILES:

O(Cc1ccccc1)c1ccc(cc1OC)CCC

InChI:

InChI=1/C17H20O2/c1-3-7-14-10-11-16(17(12-14)18-2)19-13-15-8-5-4-6-9-15/h4-6,8-12H,3,7,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.772 kcal/mol

Physical Properties
Molecular Weight: 256.345 g/mol	logS: -4.7579	SlogP: 4.49307	Reactive groups: 0

Topological Properties
Globularity: 0.0590279	Sterimol/B1: 2.99543	Sterimol/B2: 3.35855	Sterimol/B3: 4.1144
Sterimol/B4: 6.73731	Sterimol/L: 17.1256

Surface and Volume Properties
Accessible surface: 548.133	Positive charged surface: 370.789	Negative charged surface: 177.344	Volume: 275.125
Hydrophobic surface: 509.045	Hydrophilic surface: 39.088

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.