MMsINC Database Search


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MMsINC code: MMs01432923

Type: Neutral
Formula: C₁₉H₁₉Cl₂NO₃

SMILES:

Clc1cc(Cl)ccc1CCNC(=O)COc1ccc(cc1)C(=O)CC

InChI:

InChI=1/C19H19Cl2NO3/c1-2-18(23)14-4-7-16(8-5-14)25-12-19(24)22-10-9-13-3-6-15(20)11-17(13)21/h3-8,11H,2,9-10,12H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2992 kcal/mol

Physical Properties
Molecular Weight: 380.271 g/mol	logS: -5.41982	SlogP: 4.32377	Reactive groups: 0

Topological Properties
Globularity: 0.0227167	Sterimol/B1: 2.50015	Sterimol/B2: 3.68945	Sterimol/B3: 4.573
Sterimol/B4: 5.65099	Sterimol/L: 22.91

Surface and Volume Properties
Accessible surface: 659.374	Positive charged surface: 338.962	Negative charged surface: 320.413	Volume: 344.75
Hydrophobic surface: 546.85	Hydrophilic surface: 112.524

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.