MMsINC Database Search


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MMsINC code: MMs02249045

Type: Neutral
Formula: C₁₇H₁₆O₃

SMILES:

O(C(=O)c1ccccc1)C(C(=O)c1ccccc1)(C)C

InChI:

InChI=1/C17H16O3/c1-17(2,15(18)13-9-5-3-6-10-13)20-16(19)14-11-7-4-8-12-14/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0781 kcal/mol

Physical Properties
Molecular Weight: 268.312 g/mol	logS: -4.52028	SlogP: 3.5049	Reactive groups: 0

Topological Properties
Globularity: 0.0968673	Sterimol/B1: 2.25375	Sterimol/B2: 2.52745	Sterimol/B3: 4.47126
Sterimol/B4: 8.29554	Sterimol/L: 13.7643

Surface and Volume Properties
Accessible surface: 495.365	Positive charged surface: 268.163	Negative charged surface: 227.202	Volume: 268.875
Hydrophobic surface: 417.185	Hydrophilic surface: 78.18

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

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.