MMsINC Database Search


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MMsINC code: MMs02544743

Type: Neutral
Formula: C₁₅H₁₂O₂

SMILES:

O=C(C)c1cc(ccc1)-c1ccccc1C=O

InChI:

InChI=1/C15H12O2/c1-11(17)12-6-4-7-13(9-12)15-8-3-2-5-14(15)10-16/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8045 kcal/mol

Physical Properties
Molecular Weight: 224.259 g/mol	logS: -4.12964	SlogP: 3.3687	Reactive groups: 1

Topological Properties
Globularity: 0.0595876	Sterimol/B1: 2.7358	Sterimol/B2: 3.44854	Sterimol/B3: 3.58487
Sterimol/B4: 5.17038	Sterimol/L: 13.5854

Surface and Volume Properties
Accessible surface: 441.108	Positive charged surface: 231.993	Negative charged surface: 204.923	Volume: 224
Hydrophobic surface: 345.666	Hydrophilic surface: 95.442

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.