MMsINC Database Search


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MMsINC code: MMs01507676

Type: Neutral
Formula: C₁₈H₁₃Cl₂NO₃

SMILES:

Clc1cccc(Cl)c1CC(=O)Nc1cc2OC(=O)C=C(c2cc1)C

InChI:

InChI=1/C18H13Cl2NO3/c1-10-7-18(23)24-16-8-11(5-6-12(10)16)21-17(22)9-13-14(19)3-2-4-15(13)20/h2-8H,9H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9446 kcal/mol

Physical Properties
Molecular Weight: 362.212 g/mol	logS: -6.60144	SlogP: 4.49687	Reactive groups: 0

Topological Properties
Globularity: 0.0619473	Sterimol/B1: 3.74453	Sterimol/B2: 4.03107	Sterimol/B3: 5.30068
Sterimol/B4: 6.02822	Sterimol/L: 16.3031

Surface and Volume Properties
Accessible surface: 570.615	Positive charged surface: 257.726	Negative charged surface: 312.889	Volume: 311.75
Hydrophobic surface: 473.197	Hydrophilic surface: 97.418

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

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Ions/Tautomers related molecules: no related molecules available.