MMsINC Database Search


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MMsINC code: MMs02179114

Type: Neutral
Formula: C₁₇H₁₆O₂

SMILES:

O(C(=O)/C(=C\c1ccccc1)/Cc1ccccc1)C

InChI:

InChI=1/C17H16O2/c1-19-17(18)16(12-14-8-4-2-5-9-14)13-15-10-6-3-7-11-15/h2-12H,13H2,1H3/b16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6251 kcal/mol

Physical Properties
Molecular Weight: 252.313 g/mol	logS: -4.11139	SlogP: 3.48567	Reactive groups: 0

Topological Properties
Globularity: 0.142652	Sterimol/B1: 2.56999	Sterimol/B2: 3.7918	Sterimol/B3: 3.88155
Sterimol/B4: 8.23255	Sterimol/L: 13.3309

Surface and Volume Properties
Accessible surface: 484.858	Positive charged surface: 302.822	Negative charged surface: 182.036	Volume: 261.75
Hydrophobic surface: 451.293	Hydrophilic surface: 33.565

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.