MMsINC Database Search


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MMsINC code: MMs00946590

Type: Neutral
Formula: C₂₁H₂₀ClNO₅

SMILES:

Clc1ccccc1CNC(=O)CC=1C(Oc2c(C=1C)c(OC)cc(OC)c2)=O

InChI:

InChI=1/C21H20ClNO5/c1-12-15(10-19(24)23-11-13-6-4-5-7-16(13)22)21(25)28-18-9-14(26-2)8-17(27-3)20(12)18/h4-9H,10-11H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.21 kcal/mol

Physical Properties
Molecular Weight: 401.846 g/mol	logS: -5.76843	SlogP: 4.0226	Reactive groups: 0

Topological Properties
Globularity: 0.0332424	Sterimol/B1: 2.6036	Sterimol/B2: 4.07007	Sterimol/B3: 4.20763
Sterimol/B4: 6.49949	Sterimol/L: 20.1087

Surface and Volume Properties
Accessible surface: 649.064	Positive charged surface: 410.733	Negative charged surface: 238.331	Volume: 364
Hydrophobic surface: 548.847	Hydrophilic surface: 100.217

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.