MMsINC Database Search


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MMsINC code: MMs02262571

Type: Neutral
Formula: C₁₆H₁₄O₃

SMILES:

O1CC(C(=O)c2ccccc2)C(O)c2c1cccc2

InChI:

InChI=1/C16H14O3/c17-15(11-6-2-1-3-7-11)13-10-19-14-9-5-4-8-12(14)16(13)18/h1-9,13,16,18H,10H2/t13-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3004 kcal/mol

Physical Properties
Molecular Weight: 254.285 g/mol	logS: -3.21085	SlogP: 2.707	Reactive groups: 0

Topological Properties
Globularity: 0.0549253	Sterimol/B1: 2.39244	Sterimol/B2: 3.26317	Sterimol/B3: 4.0427
Sterimol/B4: 4.85469	Sterimol/L: 14.8206

Surface and Volume Properties
Accessible surface: 470.128	Positive charged surface: 272.214	Negative charged surface: 197.913	Volume: 244.75
Hydrophobic surface: 403.652	Hydrophilic surface: 66.476

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.