MMsINC Database Search


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MMsINC code: MMs03669892

Type: Neutral
Formula: C₁₇H₁₆O

SMILES:

o1c2c(cccc2)c(-c2ccccc2)c1CCC

InChI:

InChI=1/C17H16O/c1-2-8-16-17(13-9-4-3-5-10-13)14-11-6-7-12-15(14)18-16/h3-7,9-12H,2,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4114 kcal/mol

Physical Properties
Molecular Weight: 236.314 g/mol	logS: -6.28697	SlogP: 5.05227	Reactive groups: 0

Topological Properties
Globularity: 0.100159	Sterimol/B1: 2.31387	Sterimol/B2: 3.14144	Sterimol/B3: 3.30575
Sterimol/B4: 8.34275	Sterimol/L: 12.5469

Surface and Volume Properties
Accessible surface: 478.479	Positive charged surface: 286.103	Negative charged surface: 187.41	Volume: 252.875
Hydrophobic surface: 445.408	Hydrophilic surface: 33.071

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.