MMsINC Database Search


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MMsINC code: MMs00946522

Type: Neutral
Formula: C₂₁H₂₀ClNO₆

SMILES:

Clc1cc2c(OC(=O)C(CC(=O)NCc3cc(OC)c(OC)cc3)=C2C)cc1O

InChI:

InChI=1/C21H20ClNO6/c1-11-13-7-15(22)16(24)9-18(13)29-21(26)14(11)8-20(25)23-10-12-4-5-17(27-2)19(6-12)28-3/h4-7,9,24H,8,10H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.281 kcal/mol

Physical Properties
Molecular Weight: 417.845 g/mol	logS: -5.40648	SlogP: 3.7282	Reactive groups: 0

Topological Properties
Globularity: 0.0243924	Sterimol/B1: 2.41924	Sterimol/B2: 2.64825	Sterimol/B3: 4.02246
Sterimol/B4: 7.35949	Sterimol/L: 20.8658

Surface and Volume Properties
Accessible surface: 683.438	Positive charged surface: 429.716	Negative charged surface: 253.722	Volume: 369
Hydrophobic surface: 523.414	Hydrophilic surface: 160.024

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.