MMsINC Database Search


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MMsINC code: MMs03149600

Type: Neutral
Formula: C₁₅H₁₂O₂

SMILES:

O=C(CC=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/h1-9,11H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9174 kcal/mol

Physical Properties
Molecular Weight: 224.259 g/mol	logS: -4.03064	SlogP: 3.1253	Reactive groups: 1

Topological Properties
Globularity: 0.00741322	Sterimol/B1: 2.41213	Sterimol/B2: 2.56934	Sterimol/B3: 3.59152
Sterimol/B4: 4.3204	Sterimol/L: 15.8295

Surface and Volume Properties
Accessible surface: 450.126	Positive charged surface: 219.074	Negative charged surface: 219.98	Volume: 223.875
Hydrophobic surface: 353.015	Hydrophilic surface: 97.111

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

MMs03149601 PUBCHEM-ZINC04663935	MMs03149602 PUBCHEM-ZINC04663935	MMs03149603 PUBCHEM-ZINC04663935
MMs03149604 PUBCHEM-ZINC04663935