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MMsINC code: MMs00877454

Type: Ionized
Formula: C₂₀H₁₈ClN₂O₅-

SMILES:

Clc1cc(N(C(=O)Cc2c3c([nH]c2C(=O)[O-])cccc3)C)c(OC)cc1OC

InChI:

InChI=1/C20H19ClN2O5/c1-23(15-9-13(21)16(27-2)10-17(15)28-3)18(24)8-12-11-6-4-5-7-14(11)22-19(12)20(25)26/h4-7,9-10,22H,8H2,1-3H3,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.596 kcal/mol

Physical Properties
Molecular Weight: 401.826 g/mol	logS: -4.81807	SlogP: 2.40747	Reactive groups: 0

Topological Properties
Globularity: 0.0979549	Sterimol/B1: 2.25211	Sterimol/B2: 4.35872	Sterimol/B3: 6.01951
Sterimol/B4: 6.86541	Sterimol/L: 17.8127

Surface and Volume Properties
Accessible surface: 620.67	Positive charged surface: 375.658	Negative charged surface: 241.298	Volume: 357.875
Hydrophobic surface: 506.47	Hydrophilic surface: 114.2

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00877453
CHEMDIV-ZINC02461800