MMsINC Database Search


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MMsINC code: MMs00586729

Type: Neutral
Formula: C₁₈H₁₅FO₃

SMILES:

Fc1ccccc1COc1cc2OC(=O)C=C(c2cc1)CC

InChI:

InChI=1/C18H15FO3/c1-2-12-9-18(20)22-17-10-14(7-8-15(12)17)21-11-13-5-3-4-6-16(13)19/h3-10H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3827 kcal/mol

Physical Properties
Molecular Weight: 298.313 g/mol	logS: -5.72988	SlogP: 4.3835	Reactive groups: 0

Topological Properties
Globularity: 0.0163672	Sterimol/B1: 2.11994	Sterimol/B2: 2.44831	Sterimol/B3: 3.48513
Sterimol/B4: 7.14457	Sterimol/L: 16.3115

Surface and Volume Properties
Accessible surface: 534.572	Positive charged surface: 291.042	Negative charged surface: 243.531	Volume: 279.125
Hydrophobic surface: 438.14	Hydrophilic surface: 96.432

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.