MMsINC Database Search


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MMsINC code: MMs02875443

Type: Neutral
Formula: C₁₇H₁₈O

SMILES:

O=Cc1ccccc1-c1ccccc1CCCC

InChI:

InChI=1/C17H18O/c1-2-3-8-14-9-4-6-11-16(14)17-12-7-5-10-15(17)13-18/h4-7,9-13H,2-3,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1167 kcal/mol

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

Topological Properties
Globularity: 0.323248	Sterimol/B1: 2.9821	Sterimol/B2: 3.13688	Sterimol/B3: 5.7784
Sterimol/B4: 7.65338	Sterimol/L: 12.359

Surface and Volume Properties
Accessible surface: 472.696	Positive charged surface: 294.232	Negative charged surface: 177.369	Volume: 259.5
Hydrophobic surface: 398.958	Hydrophilic surface: 73.738

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.