MMsINC Database Search


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MMsINC code: MMs01862561

Type: Neutral
Formula: C₂₀H₁₆ClNO₆

SMILES:

Clc1cc2c(OC3=C(C(NC3=O)c3cc(OC)c(OC)c(OC)c3)C2=O)cc1

InChI:

InChI=1/C20H16ClNO6/c1-25-13-6-9(7-14(26-2)18(13)27-3)16-15-17(23)11-8-10(21)4-5-12(11)28-19(15)20(24)22-16/h4-8,16H,1-3H3,(H,22,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.031 kcal/mol

Physical Properties
Molecular Weight: 401.802 g/mol	logS: -5.76492	SlogP: 3.1616	Reactive groups: 1

Topological Properties
Globularity: 0.157297	Sterimol/B1: 2.36486	Sterimol/B2: 3.79125	Sterimol/B3: 5.12881
Sterimol/B4: 9.06251	Sterimol/L: 16.0245

Surface and Volume Properties
Accessible surface: 621.449	Positive charged surface: 407.165	Negative charged surface: 214.284	Volume: 345.375
Hydrophobic surface: 500.796	Hydrophilic surface: 120.653

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.