MMsINC Database Search


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MMsINC code: MMs01730747

Type: Neutral
Formula: C₁₇H₁₂ClFO₃

SMILES:

Clc1cccc(F)c1COc1cc2OC(=O)C=C(c2cc1)C

InChI:

InChI=1/C17H12ClFO3/c1-10-7-17(20)22-16-8-11(5-6-12(10)16)21-9-13-14(18)3-2-4-15(13)19/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4027 kcal/mol

Physical Properties
Molecular Weight: 318.731 g/mol	logS: -5.94895	SlogP: 4.6468	Reactive groups: 0

Topological Properties
Globularity: 0.0539315	Sterimol/B1: 2.05263	Sterimol/B2: 3.86539	Sterimol/B3: 4.74428
Sterimol/B4: 6.50131	Sterimol/L: 16.3465

Surface and Volume Properties
Accessible surface: 531.294	Positive charged surface: 243.868	Negative charged surface: 287.426	Volume: 275
Hydrophobic surface: 456.899	Hydrophilic surface: 74.395

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.