MMsINC Database Search


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MMsINC code: MMs03149604

Type: Tautomer
Formula: C₁₅H₁₂O₂

SMILES:

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

InChI:

InChI=1/C15H12O2/c16-11-10-15(17)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-11,16H/b11-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8403 kcal/mol

Physical Properties
Molecular Weight: 224.259 g/mol	logS: -3.99727	SlogP: 3.608	Reactive groups: 1

Topological Properties
Globularity: 3.29487e-07	Sterimol/B1: 2.09835	Sterimol/B2: 2.10175	Sterimol/B3: 3.59891
Sterimol/B4: 4.18025	Sterimol/L: 16.0341

Surface and Volume Properties
Accessible surface: 450.218	Positive charged surface: 208.396	Negative charged surface: 230.75	Volume: 226
Hydrophobic surface: 374.82	Hydrophilic surface: 75.398

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:

MMs03149600
PUBCHEM-ZINC04663935