MMsINC Database Search


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MMsINC code: MMs02671114

Type: Neutral
Formula: C₁₅H₁₄O₂

SMILES:

Oc1ccccc1C(=O)CCc1ccccc1

InChI:

InChI=1/C15H14O2/c16-14-9-5-4-8-13(14)15(17)11-10-12-6-2-1-3-7-12/h1-9,16H,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9134 kcal/mol

Physical Properties
Molecular Weight: 226.275 g/mol	logS: -3.03913	SlogP: 3.20767	Reactive groups: 0

Topological Properties
Globularity: 0.0705291	Sterimol/B1: 3.60325	Sterimol/B2: 3.73209	Sterimol/B3: 3.7396
Sterimol/B4: 4.71735	Sterimol/L: 14.7565

Surface and Volume Properties
Accessible surface: 467.213	Positive charged surface: 270.568	Negative charged surface: 196.645	Volume: 231.25
Hydrophobic surface: 398.215	Hydrophilic surface: 68.998

Pharmacophoric Properties
Hydrogen bond donors: 1	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.