MMsINC Database Search


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MMsINC code: MMs02267887

Type: Neutral
Formula: C₁₇H₁₄O₅

SMILES:

O(C(=O)c1ccccc1)c1ccc(cc1C(OC)=O)C(=O)C

InChI:

InChI=1/C17H14O5/c1-11(18)13-8-9-15(14(10-13)17(20)21-2)22-16(19)12-6-4-3-5-7-12/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1239 kcal/mol

Physical Properties
Molecular Weight: 298.294 g/mol	logS: -4.19294	SlogP: 2.895	Reactive groups: 0

Topological Properties
Globularity: 0.0639837	Sterimol/B1: 2.69777	Sterimol/B2: 3.62036	Sterimol/B3: 3.8321
Sterimol/B4: 8.07923	Sterimol/L: 16.2822

Surface and Volume Properties
Accessible surface: 537.934	Positive charged surface: 325.572	Negative charged surface: 212.363	Volume: 278.625
Hydrophobic surface: 446.724	Hydrophilic surface: 91.21

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.