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MMsINC code: MMs02383891

Type: Tautomer
Formula: C₁₆H₁₄O₂

SMILES:

O=C(\C=C(\O)/C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C16H14O2/c1-12(17)11-16(18)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-11,17H,1H3/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.063 kcal/mol

Physical Properties
Molecular Weight: 238.286 g/mol	logS: -4.30343	SlogP: 3.9981	Reactive groups: 1

Topological Properties
Globularity: 0.00373562	Sterimol/B1: 2.14634	Sterimol/B2: 2.43891	Sterimol/B3: 3.22412
Sterimol/B4: 4.51705	Sterimol/L: 16.284

Surface and Volume Properties
Accessible surface: 456.675	Positive charged surface: 228.232	Negative charged surface: 219.372	Volume: 241.75
Hydrophobic surface: 385.723	Hydrophilic surface: 70.952

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs02383887
NCID-ZINC04353667