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MMsINC code: MMs00576462

Type: Neutral
Formula: C₁₈H₁₈ClNO₅

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)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4506 kcal/mol

Physical Properties
Molecular Weight: 363.797 g/mol	logS: -4.01172	SlogP: 3.3985	Reactive groups: 0

Topological Properties
Globularity: 0.209746	Sterimol/B1: 3.26199	Sterimol/B2: 5.07004	Sterimol/B3: 6.11892
Sterimol/B4: 6.57393	Sterimol/L: 15.1867

Surface and Volume Properties
Accessible surface: 615.069	Positive charged surface: 378.804	Negative charged surface: 236.265	Volume: 325.5
Hydrophobic surface: 489.744	Hydrophilic surface: 125.325

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00576463
CHEMBLOCK-ZINC04745736