MMsINC Database Search


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MMsINC code: MMs02248775

Type: Neutral
Formula: C₁₇H₁₆O₃

SMILES:

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

InChI:

InChI=1/C17H16O3/c1-2-20-17(19)16(18)15(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8253 kcal/mol

Physical Properties
Molecular Weight: 268.312 g/mol	logS: -4.1291	SlogP: 2.9507	Reactive groups: 0

Topological Properties
Globularity: 0.17738	Sterimol/B1: 3.3027	Sterimol/B2: 3.95623	Sterimol/B3: 4.38401
Sterimol/B4: 7.30198	Sterimol/L: 14.0854

Surface and Volume Properties
Accessible surface: 524.66	Positive charged surface: 304.659	Negative charged surface: 220.002	Volume: 267.125
Hydrophobic surface: 438.948	Hydrophilic surface: 85.712

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.