MMsINC Database Search


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MMsINC code: MMs03297601

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₅

SMILES:

Clc1ccc(NC(=O)Nc2cc(cc(c2)C(OC)=O)C(OC)=O)cc1

InChI:

InChI=1/C17H15ClN2O5/c1-24-15(21)10-7-11(16(22)25-2)9-14(8-10)20-17(23)19-13-5-3-12(18)4-6-13/h3-9H,1-2H3,(H2,19,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7764 kcal/mol

Physical Properties
Molecular Weight: 362.769 g/mol	logS: -4.7498	SlogP: 3.5572	Reactive groups: 0

Topological Properties
Globularity: 0.0460762	Sterimol/B1: 1.969	Sterimol/B2: 3.17349	Sterimol/B3: 4.25321
Sterimol/B4: 9.48486	Sterimol/L: 18.7592

Surface and Volume Properties
Accessible surface: 627.381	Positive charged surface: 384.556	Negative charged surface: 242.825	Volume: 315.875
Hydrophobic surface: 486.558	Hydrophilic surface: 140.823

Pharmacophoric Properties
Hydrogen bond donors: 2	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.