MMsINC Database Search


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MMsINC code: MMs00021153

Type: Neutral
Formula: C₁₇H₁₄O

SMILES:

O=C/1c2c(CC\C\1=C/c1ccccc1)cccc2

InChI:

InChI=1/C17H14O/c18-17-15(12-13-6-2-1-3-7-13)11-10-14-8-4-5-9-16(14)17/h1-9,12H,10-11H2/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.677 kcal/mol

Physical Properties
Molecular Weight: 234.298 g/mol	logS: -4.35234	SlogP: 3.89907	Reactive groups: 1

Topological Properties
Globularity: 0.0666954	Sterimol/B1: 3.14609	Sterimol/B2: 3.24431	Sterimol/B3: 3.32527
Sterimol/B4: 4.83242	Sterimol/L: 14.64

Surface and Volume Properties
Accessible surface: 461.122	Positive charged surface: 254.343	Negative charged surface: 206.779	Volume: 241.75
Hydrophobic surface: 425.15	Hydrophilic surface: 35.972

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.