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MMsINC code: MMs00576465

Type: Ionized
Formula: C₁₈H₁₇ClNO₅-

SMILES:

Clc1ccc(cc1)C(NC(=O)c1ccc(OC)cc1OC)CC(=O)[O-]

InChI:

InChI=1/C18H18ClNO5/c1-24-13-7-8-14(16(9-13)25-2)18(23)20-15(10-17(21)22)11-3-5-12(19)6-4-11/h3-9,15H,10H2,1-2H3,(H,20,23)(H,21,22)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0323 kcal/mol

Physical Properties
Molecular Weight: 362.789 g/mol	logS: -4.27217	SlogP: 2.0638	Reactive groups: 0

Topological Properties
Globularity: 0.200719	Sterimol/B1: 2.48001	Sterimol/B2: 5.3297	Sterimol/B3: 5.68107
Sterimol/B4: 7.96613	Sterimol/L: 15.855

Surface and Volume Properties
Accessible surface: 615.28	Positive charged surface: 355.565	Negative charged surface: 259.715	Volume: 324.625
Hydrophobic surface: 492.218	Hydrophilic surface: 123.062

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs00576464
CHEMBLOCK-ZINC04745739