MMsINC Database Search


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MMsINC code: MMs01657605

Type: Neutral
Formula: C₁₇H₁₅FO₅

SMILES:

Fc1cc(OC)ccc1C(OCc1ccc(cc1)C(OC)=O)=O

InChI:

InChI=1/C17H15FO5/c1-21-13-7-8-14(15(18)9-13)17(20)23-10-11-3-5-12(6-4-11)16(19)22-2/h3-9H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1711 kcal/mol

Physical Properties
Molecular Weight: 318.3 g/mol	logS: -4.2616	SlogP: 3.2443	Reactive groups: 0

Topological Properties
Globularity: 0.0361274	Sterimol/B1: 2.70395	Sterimol/B2: 3.62318	Sterimol/B3: 3.82783
Sterimol/B4: 5.93426	Sterimol/L: 19.3542

Surface and Volume Properties
Accessible surface: 579.09	Positive charged surface: 381.588	Negative charged surface: 197.502	Volume: 288.625
Hydrophobic surface: 487.864	Hydrophilic surface: 91.226

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.