MMsINC Database Search


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MMsINC code: MMs03195444

Type: Ionized
Formula: C₁₆H₁₂FO₃-

SMILES:

Fc1ccccc1COc1ccc(cc1)\C=C\C(=O)[O-]

InChI:

InChI=1/C16H13FO3/c17-15-4-2-1-3-13(15)11-20-14-8-5-12(6-9-14)7-10-16(18)19/h1-10H,11H2,(H,18,19)/p-1/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8466 kcal/mol

Physical Properties
Molecular Weight: 271.267 g/mol	logS: -4.23381	SlogP: 2.4342	Reactive groups: 0

Topological Properties
Globularity: 0.0121966	Sterimol/B1: 2.37721	Sterimol/B2: 2.65034	Sterimol/B3: 2.92732
Sterimol/B4: 5.2574	Sterimol/L: 18.0088

Surface and Volume Properties
Accessible surface: 518.893	Positive charged surface: 245.467	Negative charged surface: 273.427	Volume: 254.75
Hydrophobic surface: 402.971	Hydrophilic surface: 115.922

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs03195443
PUBCHEM-ZINC05061638