MMsINC Database Search


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MMsINC code: MMs00609262

Type: Neutral
Formula: C₁₆H₁₄O₂

SMILES:

O1c2c(cc(cc2)CC)C(c2ccccc2)C1=O

InChI:

InChI=1/C16H14O2/c1-2-11-8-9-14-13(10-11)15(16(17)18-14)12-6-4-3-5-7-12/h3-10,15H,2H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2954 kcal/mol

Physical Properties
Molecular Weight: 238.286 g/mol	logS: -4.95825	SlogP: 3.29987	Reactive groups: 0

Topological Properties
Globularity: 0.151976	Sterimol/B1: 2.40002	Sterimol/B2: 3.12006	Sterimol/B3: 4.673
Sterimol/B4: 6.22443	Sterimol/L: 12.5578

Surface and Volume Properties
Accessible surface: 460.91	Positive charged surface: 262.738	Negative charged surface: 198.172	Volume: 236.875
Hydrophobic surface: 373.438	Hydrophilic surface: 87.472

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.