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MMsINC code: MMs00538996

Type: Neutral
Formula: C₁₈H₁₈ClNO₅

SMILES:

Clc1ccc(cc1)C(NC(=O)COc1ccccc1OC)CC(O)=O

InChI:

InChI=1/C18H18ClNO5/c1-24-15-4-2-3-5-16(15)25-11-17(21)20-14(10-18(22)23)12-6-8-13(19)9-7-12/h2-9,14H,10-11H2,1H3,(H,20,21)(H,22,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1462 kcal/mol

Physical Properties
Molecular Weight: 363.797 g/mol	logS: -4.03816	SlogP: 3.1551	Reactive groups: 0

Topological Properties
Globularity: 0.124027	Sterimol/B1: 2.35081	Sterimol/B2: 4.92496	Sterimol/B3: 6.3767
Sterimol/B4: 7.93058	Sterimol/L: 14.914

Surface and Volume Properties
Accessible surface: 625.5	Positive charged surface: 359.747	Negative charged surface: 265.753	Volume: 325.75
Hydrophobic surface: 485.254	Hydrophilic surface: 140.246

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

MMs00538997
CHEMBLOCK-ZINC03626946