MMsINC Database Search


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MMsINC code: MMs02874276

Type: Neutral
Formula: C₁₇H₁₈O

SMILES:

O=Cc1ccc(cc1)-c1ccc(cc1)CCCC

InChI:

InChI=1/C17H18O/c1-2-3-4-14-5-9-16(10-6-14)17-11-7-15(13-18)8-12-17/h5-13H,2-4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0683 kcal/mol

Physical Properties
Molecular Weight: 238.33 g/mol	logS: -5.83695	SlogP: 4.50867	Reactive groups: 1

Topological Properties
Globularity: 0.0379118	Sterimol/B1: 2.05719	Sterimol/B2: 3.61069	Sterimol/B3: 3.65532
Sterimol/B4: 4.47175	Sterimol/L: 17.7585

Surface and Volume Properties
Accessible surface: 504.285	Positive charged surface: 299.328	Negative charged surface: 194.6	Volume: 259.375
Hydrophobic surface: 418.86	Hydrophilic surface: 85.425

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.