MMsINC Database Search


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MMsINC code: MMs00946596

Type: Neutral
Formula: C₂₁H₂₀ClNO₄

SMILES:

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

InChI:

InChI=1/C21H20ClNO4/c1-12-8-17(26-3)20-13(2)15(21(25)27-18(20)9-12)10-19(24)23-11-14-6-4-5-7-16(14)22/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)=97.0036 kcal/mol

Physical Properties
Molecular Weight: 385.847 g/mol	logS: -6.19197	SlogP: 4.32242	Reactive groups: 0

Topological Properties
Globularity: 0.0333688	Sterimol/B1: 2.57172	Sterimol/B2: 3.75053	Sterimol/B3: 4.18365
Sterimol/B4: 6.74673	Sterimol/L: 19.4237

Surface and Volume Properties
Accessible surface: 646.59	Positive charged surface: 386.692	Negative charged surface: 259.898	Volume: 353
Hydrophobic surface: 553.599	Hydrophilic surface: 92.991

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