MMsINC Database Search


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MMsINC code: MMs00681517

Type: Neutral
Formula: C₁₈H₁₃Cl₂NO₄

SMILES:

Clc1cc(Cl)ccc1OCC(=O)n1cc(c2c1cccc2)C(OC)=O

InChI:

InChI=1/C18H13Cl2NO4/c1-24-18(23)13-9-21(15-5-3-2-4-12(13)15)17(22)10-25-16-7-6-11(19)8-14(16)20/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0648 kcal/mol

Physical Properties
Molecular Weight: 378.211 g/mol	logS: -5.65113	SlogP: 4.4539	Reactive groups: 0

Topological Properties
Globularity: 0.00527744	Sterimol/B1: 2.33824	Sterimol/B2: 2.37506	Sterimol/B3: 2.37795
Sterimol/B4: 10.2852	Sterimol/L: 17.0692

Surface and Volume Properties
Accessible surface: 612.637	Positive charged surface: 282.923	Negative charged surface: 323.825	Volume: 322.75
Hydrophobic surface: 528.478	Hydrophilic surface: 84.159

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.