MMsINC Database Search


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MMsINC code: MMs00087063

Type: Neutral
Formula: C₁₇H₁₄ClNO₅

SMILES:

Clc1cc(ccc1)C(=O)Nc1cc(ccc1C(OC)=O)C(OC)=O

InChI:

InChI=1/C17H14ClNO5/c1-23-16(21)11-6-7-13(17(22)24-2)14(9-11)19-15(20)10-4-3-5-12(18)8-10/h3-9H,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1462 kcal/mol

Physical Properties
Molecular Weight: 347.754 g/mol	logS: -4.85262	SlogP: 3.1655	Reactive groups: 0

Topological Properties
Globularity: 0.0277552	Sterimol/B1: 2.91458	Sterimol/B2: 3.10249	Sterimol/B3: 3.43975
Sterimol/B4: 9.54757	Sterimol/L: 16.7121

Surface and Volume Properties
Accessible surface: 587.299	Positive charged surface: 352.677	Negative charged surface: 234.623	Volume: 303.5
Hydrophobic surface: 490.068	Hydrophilic surface: 97.231

Pharmacophoric Properties
Hydrogen bond donors: 1	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.