MMsINC Database Search


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MMsINC code: MMs01711613

Type: Neutral
Formula: C₂₀H₁₇Cl₂NO₄

SMILES:

Clc1cccc(Cl)c1C(OCC(=O)c1cc(n(Cc2occc2)c1C)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8551 kcal/mol

Physical Properties
Molecular Weight: 406.265 g/mol	logS: -5.81792	SlogP: 5.35914	Reactive groups: 0

Topological Properties
Globularity: 0.0701161	Sterimol/B1: 2.44221	Sterimol/B2: 4.21794	Sterimol/B3: 4.80537
Sterimol/B4: 7.53189	Sterimol/L: 18.6092

Surface and Volume Properties
Accessible surface: 653.16	Positive charged surface: 291.378	Negative charged surface: 361.782	Volume: 358.75
Hydrophobic surface: 571.711	Hydrophilic surface: 81.449

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.