MMsINC Database Search


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MMsINC code: MMs02604633

Type: Neutral
Formula: C₁₇H₁₁Cl₂NO₄

SMILES:

Clc1cc(Cl)cc2c1Oc1nc(C)c(cc1C2=O)C(OCC=C)=O

InChI:

InChI=1/C17H11Cl2NO4/c1-3-4-23-17(22)10-7-12-14(21)11-5-9(18)6-13(19)15(11)24-16(12)20-8(10)2/h3,5-7H,1,4H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.908 kcal/mol

Physical Properties
Molecular Weight: 364.184 g/mol	logS: -5.71969	SlogP: 4.37632	Reactive groups: 0

Topological Properties
Globularity: 0.0122442	Sterimol/B1: 2.29504	Sterimol/B2: 2.53053	Sterimol/B3: 2.57131
Sterimol/B4: 8.46101	Sterimol/L: 17.0384

Surface and Volume Properties
Accessible surface: 583.576	Positive charged surface: 268.879	Negative charged surface: 314.697	Volume: 303.375
Hydrophobic surface: 431.711	Hydrophilic surface: 151.865

Pharmacophoric Properties
Hydrogen bond donors: 0	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.