MMsINC Database Search


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MMsINC code: MMs03278129

Type: Neutral
Formula: C₂₂H₁₈ClNO₃

SMILES:

Clc1ccc(cc1)-c1nc2c(cccc2)c(c1)C(OC1CCCCC1=O)=O

InChI:

InChI=1/C22H18ClNO3/c23-15-11-9-14(10-12-15)19-13-17(16-5-1-2-6-18(16)24-19)22(26)27-21-8-4-3-7-20(21)25/h1-2,5-6,9-13,21H,3-4,7-8H2/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2027 kcal/mol

Physical Properties
Molecular Weight: 379.843 g/mol	logS: -6.45204	SlogP: 5.2237	Reactive groups: 0

Topological Properties
Globularity: 0.0415259	Sterimol/B1: 2.46107	Sterimol/B2: 3.56251	Sterimol/B3: 3.90581
Sterimol/B4: 12.0932	Sterimol/L: 16.1972

Surface and Volume Properties
Accessible surface: 634.696	Positive charged surface: 325.66	Negative charged surface: 297.965	Volume: 347.25
Hydrophobic surface: 562.411	Hydrophilic surface: 72.285

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.