MMsINC Database Search


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MMsINC code: MMs01517601

Type: Neutral
Formula: C₁₈H₁₆O₂

SMILES:

O(CC)c1ccccc1\C=C\1/Cc2c(cccc2)C/1=O

InChI:

InChI=1/C18H16O2/c1-2-20-17-10-6-4-8-14(17)12-15-11-13-7-3-5-9-16(13)18(15)19/h3-10,12H,2,11H2,1H3/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3875 kcal/mol

Physical Properties
Molecular Weight: 264.324 g/mol	logS: -4.53456	SlogP: 3.90767	Reactive groups: 1

Topological Properties
Globularity: 0.0562907	Sterimol/B1: 1.969	Sterimol/B2: 2.50056	Sterimol/B3: 4.03898
Sterimol/B4: 8.08273	Sterimol/L: 15.1062

Surface and Volume Properties
Accessible surface: 518.573	Positive charged surface: 311.621	Negative charged surface: 206.952	Volume: 268.875
Hydrophobic surface: 449.981	Hydrophilic surface: 68.592

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.