MMsINC Database Search


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MMsINC code: MMs01504626

Type: Neutral
Formula: C₁₉H₂₁Cl₂NO₄

SMILES:

Clc1cc(Cl)ccc1C(NC(=O)Cc1cc(OC)c(OC)c(OC)c1)C

InChI:

InChI=1/C19H21Cl2NO4/c1-11(14-6-5-13(20)10-15(14)21)22-18(23)9-12-7-16(24-2)19(26-4)17(8-12)25-3/h5-8,10-11H,9H2,1-4H3,(H,22,23)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.697 kcal/mol

Physical Properties
Molecular Weight: 398.286 g/mol	logS: -5.30731	SlogP: 4.53457	Reactive groups: 0

Topological Properties
Globularity: 0.0641413	Sterimol/B1: 3.61919	Sterimol/B2: 3.87963	Sterimol/B3: 5.06751
Sterimol/B4: 8.17357	Sterimol/L: 19.3525

Surface and Volume Properties
Accessible surface: 668.765	Positive charged surface: 427.303	Negative charged surface: 241.462	Volume: 362.5
Hydrophobic surface: 603.101	Hydrophilic surface: 65.664

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.