MMsINC Database Search


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MMsINC code: MMs01494655

Type: Neutral
Formula: C₁₆H₁₂Cl₂N₂O₅

SMILES:

Clc1cc(Cl)cnc1NC(=O)C(OC(=O)c1cc2OCOc2cc1)C

InChI:

InChI=1/C16H12Cl2N2O5/c1-8(15(21)20-14-11(18)5-10(17)6-19-14)25-16(22)9-2-3-12-13(4-9)24-7-23-12/h2-6,8H,7H2,1H3,(H,19,20,21)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9369 kcal/mol

Physical Properties
Molecular Weight: 383.187 g/mol	logS: -4.56705	SlogP: 3.3011	Reactive groups: 0

Topological Properties
Globularity: 0.0260909	Sterimol/B1: 2.15139	Sterimol/B2: 2.41806	Sterimol/B3: 4.128
Sterimol/B4: 7.09913	Sterimol/L: 19.4603

Surface and Volume Properties
Accessible surface: 607.157	Positive charged surface: 309.093	Negative charged surface: 298.064	Volume: 309.875
Hydrophobic surface: 451.201	Hydrophilic surface: 155.956

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.