MMsINC Database Search


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MMsINC code: MMs02238294

Type: Neutral
Formula: C₁₆H₁₆O₂

SMILES:

O=C1c2c(cccc2)C(=O)C=C1C1CCCCC1

InChI:

InChI=1/C16H16O2/c17-15-10-14(11-6-2-1-3-7-11)16(18)13-9-5-4-8-12(13)15/h4-5,8-11H,1-3,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5063 kcal/mol

Physical Properties
Molecular Weight: 240.302 g/mol	logS: -5.14037	SlogP: 3.5723	Reactive groups: 1

Topological Properties
Globularity: 0.0871386	Sterimol/B1: 3.62399	Sterimol/B2: 3.62575	Sterimol/B3: 3.71516
Sterimol/B4: 5.21427	Sterimol/L: 14.1713

Surface and Volume Properties
Accessible surface: 448.125	Positive charged surface: 282.495	Negative charged surface: 165.63	Volume: 243.5
Hydrophobic surface: 388.199	Hydrophilic surface: 59.926

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.