MMsINC Database Search


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MMsINC code: MMs01657719

Type: Neutral
Formula: C₁₇H₁₄ClFO₄

SMILES:

Clc1ccc(cc1)C(=O)C(OC(=O)c1ccc(OC)cc1F)C

InChI:

InChI=1/C17H14ClFO4/c1-10(16(20)11-3-5-12(18)6-4-11)23-17(21)14-8-7-13(22-2)9-15(14)19/h3-10H,1-2H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7696 kcal/mol

Physical Properties
Molecular Weight: 336.746 g/mol	logS: -5.27272	SlogP: 3.9159	Reactive groups: 0

Topological Properties
Globularity: 0.0376905	Sterimol/B1: 2.28207	Sterimol/B2: 2.82901	Sterimol/B3: 5.07514
Sterimol/B4: 5.12381	Sterimol/L: 19.7855

Surface and Volume Properties
Accessible surface: 571.179	Positive charged surface: 291.616	Negative charged surface: 279.563	Volume: 294.875
Hydrophobic surface: 480.357	Hydrophilic surface: 90.822

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.