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MMsINC code: MMs00912518

Type: Ionized
Formula: C₂₁H₁₇ClNO₄-

SMILES:

Clc1ccc(cc1)-c1n(c(cc1)CCC(=O)[O-])-c1cc(ccc1)C(OC)=O

InChI:

InChI=1/C21H18ClNO4/c1-27-21(26)15-3-2-4-18(13-15)23-17(10-12-20(24)25)9-11-19(23)14-5-7-16(22)8-6-14/h2-9,11,13H,10,12H2,1H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1535 kcal/mol

Physical Properties
Molecular Weight: 382.823 g/mol	logS: -5.38333	SlogP: 3.26677	Reactive groups: 0

Topological Properties
Globularity: 0.127242	Sterimol/B1: 2.40383	Sterimol/B2: 2.57522	Sterimol/B3: 5.13477
Sterimol/B4: 8.90657	Sterimol/L: 14.4695

Surface and Volume Properties
Accessible surface: 626.689	Positive charged surface: 329.862	Negative charged surface: 296.826	Volume: 352.125
Hydrophobic surface: 496.16	Hydrophilic surface: 130.529

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs00912517
CHEMDIV-ZINC03634706