MMsINC Database Search


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MMsINC code: MMs02875574

Type: Neutral
Formula: C₁₇H₁₈O

SMILES:

O=Cc1ccccc1-c1cc(ccc1)CCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6272 kcal/mol

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

Topological Properties
Globularity: 0.119464	Sterimol/B1: 3.11136	Sterimol/B2: 3.12409	Sterimol/B3: 4.80565
Sterimol/B4: 6.42856	Sterimol/L: 14.7678

Surface and Volume Properties
Accessible surface: 497.503	Positive charged surface: 308.972	Negative charged surface: 185.215	Volume: 260.25
Hydrophobic surface: 419.393	Hydrophilic surface: 78.11

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.