MMsINC Database Search


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MMsINC code: MMs01957112

Type: Neutral
Formula: C₁₉H₁₄ClFO₄

SMILES:

Clc1cccc(F)c1\C=C/1\Oc2c(ccc(OC(=O)C(C)C)c2)C\1=O

InChI:

InChI=1/C19H14ClFO4/c1-10(2)19(23)24-11-6-7-12-16(8-11)25-17(18(12)22)9-13-14(20)4-3-5-15(13)21/h3-10H,1-2H3/b17-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6454 kcal/mol

Physical Properties
Molecular Weight: 360.768 g/mol	logS: -6.33482	SlogP: 4.6567	Reactive groups: 1

Topological Properties
Globularity: 0.0542874	Sterimol/B1: 2.40536	Sterimol/B2: 4.07829	Sterimol/B3: 5.54808
Sterimol/B4: 6.43267	Sterimol/L: 16.4725

Surface and Volume Properties
Accessible surface: 589.149	Positive charged surface: 310.116	Negative charged surface: 279.033	Volume: 311.625
Hydrophobic surface: 476.92	Hydrophilic surface: 112.229

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.