MMsINC Database Search


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MMsINC code: MMs02326240

Type: Neutral
Formula: C₁₇H₁₈O

SMILES:

O=C(CCCCc1ccccc1)c1ccccc1

InChI:

InChI=1/C17H18O/c18-17(16-12-5-2-6-13-16)14-8-7-11-15-9-3-1-4-10-15/h1-6,9-10,12-13H,7-8,11,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2786 kcal/mol

Physical Properties
Molecular Weight: 238.33 g/mol	logS: -4.43152	SlogP: 4.28227	Reactive groups: 0

Topological Properties
Globularity: 0.0459537	Sterimol/B1: 3.32485	Sterimol/B2: 3.61713	Sterimol/B3: 3.6191
Sterimol/B4: 4.92517	Sterimol/L: 17.1759

Surface and Volume Properties
Accessible surface: 516.676	Positive charged surface: 307.024	Negative charged surface: 209.652	Volume: 258.25
Hydrophobic surface: 484.947	Hydrophilic surface: 31.729

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.