MMsINC Database Search


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MMsINC code: MMs01290134

Type: Neutral
Formula: C₁₇H₁₆O₃

SMILES:

O(C(=O)CCc1ccccc1)CC(=O)c1ccccc1

InChI:

InChI=1/C17H16O3/c18-16(15-9-5-2-6-10-15)13-20-17(19)12-11-14-7-3-1-4-8-14/h1-10H,11-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0519 kcal/mol

Physical Properties
Molecular Weight: 268.312 g/mol	logS: -3.80925	SlogP: 3.04527	Reactive groups: 1

Topological Properties
Globularity: 0.0337063	Sterimol/B1: 3.35084	Sterimol/B2: 3.61709	Sterimol/B3: 3.61972
Sterimol/B4: 4.38704	Sterimol/L: 18.9147

Surface and Volume Properties
Accessible surface: 539.551	Positive charged surface: 303.655	Negative charged surface: 235.896	Volume: 271
Hydrophobic surface: 464.703	Hydrophilic surface: 74.848

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.