MMsINC Database Search


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MMsINC code: MMs02698055

Type: Neutral
Formula: C₁₇H₁₆O₄

SMILES:

O(Cc1ccc(cc1)C(OCC)=O)c1ccc(cc1)C=O

InChI:

InChI=1/C17H16O4/c1-2-20-17(19)15-7-3-14(4-8-15)12-21-16-9-5-13(11-18)6-10-16/h3-11H,2,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4136 kcal/mol

Physical Properties
Molecular Weight: 284.311 g/mol	logS: -3.91821	SlogP: 3.5212	Reactive groups: 1

Topological Properties
Globularity: 0.0398385	Sterimol/B1: 2.40336	Sterimol/B2: 2.90999	Sterimol/B3: 3.94238
Sterimol/B4: 5.40051	Sterimol/L: 19.692

Surface and Volume Properties
Accessible surface: 559.265	Positive charged surface: 343.208	Negative charged surface: 216.057	Volume: 277.125
Hydrophobic surface: 425.484	Hydrophilic surface: 133.781

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.