MMsINC Database Search


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MMsINC code: MMs02104205

Type: Neutral
Formula: C₁₇H₁₄ClFO₃

SMILES:

Clc1ccc(cc1)C(=O)CC(C(OC)=O)c1ccc(F)cc1

InChI:

InChI=1/C17H14ClFO3/c1-22-17(21)15(11-4-8-14(19)9-5-11)10-16(20)12-2-6-13(18)7-3-12/h2-9,15H,10H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0032 kcal/mol

Physical Properties
Molecular Weight: 320.747 g/mol	logS: -4.71308	SlogP: 4.0087	Reactive groups: 0

Topological Properties
Globularity: 0.0964289	Sterimol/B1: 2.10203	Sterimol/B2: 3.0056	Sterimol/B3: 4.57431
Sterimol/B4: 8.12707	Sterimol/L: 15.9564

Surface and Volume Properties
Accessible surface: 551.667	Positive charged surface: 283.009	Negative charged surface: 268.658	Volume: 286.375
Hydrophobic surface: 506.5	Hydrophilic surface: 45.167

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.