MMsINC Database Search


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MMsINC code: MMs02942518

Type: Neutral
Formula: C₂₁H₂₅Cl₂NO₄

SMILES:

Clc1cc(cc(Cl)c1OCCCC)C(=O)NCCc1cc(OC)c(OC)cc1

InChI:

InChI=1/C21H25Cl2NO4/c1-4-5-10-28-20-16(22)12-15(13-17(20)23)21(25)24-9-8-14-6-7-18(26-2)19(11-14)27-3/h6-7,11-13H,4-5,8-10H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8877 kcal/mol

Physical Properties
Molecular Weight: 426.34 g/mol	logS: -6.0243	SlogP: 5.16197	Reactive groups: 0

Topological Properties
Globularity: 0.0286207	Sterimol/B1: 4.07153	Sterimol/B2: 4.7231	Sterimol/B3: 4.89764
Sterimol/B4: 5.14292	Sterimol/L: 23.8888

Surface and Volume Properties
Accessible surface: 747.705	Positive charged surface: 475.788	Negative charged surface: 271.917	Volume: 396.625
Hydrophobic surface: 654.815	Hydrophilic surface: 92.89

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.