MMsINC Database Search


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MMsINC code: MMs02297475

Type: Neutral
Formula: C₁₆H₁₄O₂

SMILES:

O1C(C1CC(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H14O2/c17-14(12-7-3-1-4-8-12)11-15-16(18-15)13-9-5-2-6-10-13/h1-10,15-16H,11H2/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0912 kcal/mol

Physical Properties
Molecular Weight: 238.286 g/mol	logS: -3.63109	SlogP: 3.495	Reactive groups: 1

Topological Properties
Globularity: 0.0817428	Sterimol/B1: 2.50208	Sterimol/B2: 3.57083	Sterimol/B3: 3.67473
Sterimol/B4: 6.60322	Sterimol/L: 13.3092

Surface and Volume Properties
Accessible surface: 472.827	Positive charged surface: 256.825	Negative charged surface: 216.002	Volume: 244
Hydrophobic surface: 419.815	Hydrophilic surface: 53.012

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.