MMsINC Database Search


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MMsINC code: MMs02321822

Type: Neutral
Formula: C₁₇H₁₆O₃

SMILES:

O(C(=O)c1ccccc1C(=O)c1ccccc1)CCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.318 kcal/mol

Physical Properties
Molecular Weight: 268.312 g/mol	logS: -4.3684	SlogP: 3.4844	Reactive groups: 0

Topological Properties
Globularity: 0.129337	Sterimol/B1: 4.10082	Sterimol/B2: 4.29979	Sterimol/B3: 4.63666
Sterimol/B4: 7.34904	Sterimol/L: 12.8202

Surface and Volume Properties
Accessible surface: 524.021	Positive charged surface: 314.716	Negative charged surface: 209.305	Volume: 269.125
Hydrophobic surface: 454.38	Hydrophilic surface: 69.641

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.