MMsINC Database Search


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MMsINC code: MMs01932304

Type: Neutral
Formula: C₁₈H₁₂ClFO₅

SMILES:

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

InChI:

InChI=1/C18H12ClFO5/c1-23-17(21)9-24-10-5-6-11-15(7-10)25-16(18(11)22)8-12-13(19)3-2-4-14(12)20/h2-8H,9H2,1H3/b16-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.499 kcal/mol

Physical Properties
Molecular Weight: 362.74 g/mol	logS: -6.03631	SlogP: 3.6471	Reactive groups: 1

Topological Properties
Globularity: 0.0228907	Sterimol/B1: 2.97206	Sterimol/B2: 3.20843	Sterimol/B3: 4.3309
Sterimol/B4: 6.89554	Sterimol/L: 18.8804

Surface and Volume Properties
Accessible surface: 591.229	Positive charged surface: 328.712	Negative charged surface: 262.517	Volume: 303.875
Hydrophobic surface: 489.767	Hydrophilic surface: 101.462

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.