MMsINC Database Search


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MMsINC code: MMs02671500

Type: Neutral
Formula: C₁₆H₁₄O₂

SMILES:

O1c2c(cc(cc2)C)C(=O)CC1c1ccccc1

InChI:

InChI=1/C16H14O2/c1-11-7-8-15-13(9-11)14(17)10-16(18-15)12-5-3-2-4-6-12/h2-9,16H,10H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4429 kcal/mol

Physical Properties
Molecular Weight: 238.286 g/mol	logS: -4.01275	SlogP: 3.79702	Reactive groups: 0

Topological Properties
Globularity: 0.0576456	Sterimol/B1: 3.21807	Sterimol/B2: 3.27481	Sterimol/B3: 3.96171
Sterimol/B4: 4.81029	Sterimol/L: 15.0259

Surface and Volume Properties
Accessible surface: 469.209	Positive charged surface: 267.048	Negative charged surface: 202.161	Volume: 239.5
Hydrophobic surface: 425.397	Hydrophilic surface: 43.812

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.