MMsINC Database Search


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MMsINC code: MMs03689384

Type: Neutral
Formula: C₂₀H₁₇Cl₂NO₄

SMILES:

Clc1cc2c(OC(=O)C=C2C)cc1OCC(=O)NC(C)c1cc(Cl)ccc1

InChI:

InChI=1/C20H17Cl2NO4/c1-11-6-20(25)27-17-9-18(16(22)8-15(11)17)26-10-19(24)23-12(2)13-4-3-5-14(21)7-13/h3-9,12H,10H2,1-2H3,(H,23,24)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4337 kcal/mol

Physical Properties
Molecular Weight: 406.265 g/mol	logS: -6.88804	SlogP: 4.6674	Reactive groups: 0

Topological Properties
Globularity: 0.0294992	Sterimol/B1: 3.1483	Sterimol/B2: 4.18036	Sterimol/B3: 5.09939
Sterimol/B4: 6.23942	Sterimol/L: 18.9949

Surface and Volume Properties
Accessible surface: 656.761	Positive charged surface: 305.228	Negative charged surface: 351.533	Volume: 356.25
Hydrophobic surface: 531.155	Hydrophilic surface: 125.606

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.