MMsINC Database Search


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MMsINC code: MMs02861441

Type: Neutral
Formula: C₁₅H₁₆O₃

SMILES:

O(CC(O)C)c1c2c(cccc2)c(cc1)C(=O)C

InChI:

InChI=1/C15H16O3/c1-10(16)9-18-15-8-7-12(11(2)17)13-5-3-4-6-14(13)15/h3-8,10,16H,9H2,1-2H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4518 kcal/mol

Physical Properties
Molecular Weight: 244.29 g/mol	logS: -3.75008	SlogP: 2.802	Reactive groups: 0

Topological Properties
Globularity: 0.0397719	Sterimol/B1: 2.43605	Sterimol/B2: 4.17521	Sterimol/B3: 4.40785
Sterimol/B4: 5.75143	Sterimol/L: 13.4638

Surface and Volume Properties
Accessible surface: 470.307	Positive charged surface: 281.96	Negative charged surface: 177.77	Volume: 242.625
Hydrophobic surface: 369.297	Hydrophilic surface: 101.01

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