MMsINC Database Search


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MMsINC code: MMs03005481

Type: Neutral
Formula: C₂₁H₁₉Cl₂NO₄

SMILES:

Clc1cc(Cl)ccc1C(Oc1cc2c(n(CC)c(C)c2C(OCC)=O)cc1)=O

InChI:

InChI=1/C21H19Cl2NO4/c1-4-24-12(3)19(21(26)27-5-2)16-11-14(7-9-18(16)24)28-20(25)15-8-6-13(22)10-17(15)23/h6-11H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1866 kcal/mol

Physical Properties
Molecular Weight: 420.292 g/mol	logS: -6.50097	SlogP: 5.93872	Reactive groups: 0

Topological Properties
Globularity: 0.0770014	Sterimol/B1: 2.32969	Sterimol/B2: 2.68804	Sterimol/B3: 5.9899
Sterimol/B4: 10.4577	Sterimol/L: 17.8743

Surface and Volume Properties
Accessible surface: 693.733	Positive charged surface: 349.111	Negative charged surface: 339.088	Volume: 375
Hydrophobic surface: 587.869	Hydrophilic surface: 105.864

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.