MMsINC Database Search


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MMsINC code: MMs02129816

Type: Neutral
Formula: C₁₇H₁₂ClFO₃

SMILES:

Clc1cccc(F)c1CC=1C(Oc2c(ccc(O)c2)C=1C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.96 kcal/mol

Physical Properties
Molecular Weight: 318.731 g/mol	logS: -5.60768	SlogP: 4.11987	Reactive groups: 0

Topological Properties
Globularity: 0.140412	Sterimol/B1: 2.16677	Sterimol/B2: 2.94704	Sterimol/B3: 4.85086
Sterimol/B4: 6.88292	Sterimol/L: 13.9606

Surface and Volume Properties
Accessible surface: 478.301	Positive charged surface: 244.218	Negative charged surface: 234.084	Volume: 269.75
Hydrophobic surface: 389.55	Hydrophilic surface: 88.751

Pharmacophoric Properties
Hydrogen bond donors: 1	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.