MMsINC Database Search


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MMsINC code: MMs00504682

Type: Neutral
Formula: C₁₆H₁₄O₄

SMILES:

O(C(=O)c1ccc(cc1)C)c1ccc(cc1OC)C=O

InChI:

InChI=1/C16H14O4/c1-11-3-6-13(7-4-11)16(18)20-14-8-5-12(10-17)9-15(14)19-2/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4212 kcal/mol

Physical Properties
Molecular Weight: 270.284 g/mol	logS: -4.02935	SlogP: 3.03532	Reactive groups: 1

Topological Properties
Globularity: 0.0578023	Sterimol/B1: 3.41546	Sterimol/B2: 4.04599	Sterimol/B3: 4.4534
Sterimol/B4: 5.34938	Sterimol/L: 16.1809

Surface and Volume Properties
Accessible surface: 519.437	Positive charged surface: 325.597	Negative charged surface: 193.84	Volume: 258.25
Hydrophobic surface: 422.181	Hydrophilic surface: 97.256

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.