MMsINC Database Search


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MMsINC code: MMs01341471

Type: Neutral
Formula: C₁₆H₁₅Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1CCNC(OCc1ccccc1)=O

InChI:

InChI=1/C16H15Cl2NO2/c17-14-7-6-13(15(18)10-14)8-9-19-16(20)21-11-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2442 kcal/mol

Physical Properties
Molecular Weight: 324.207 g/mol	logS: -4.90578	SlogP: 4.72867	Reactive groups: 0

Topological Properties
Globularity: 0.0329365	Sterimol/B1: 2.53447	Sterimol/B2: 3.59011	Sterimol/B3: 4.20729
Sterimol/B4: 4.75087	Sterimol/L: 19.6843

Surface and Volume Properties
Accessible surface: 581.566	Positive charged surface: 278.482	Negative charged surface: 303.084	Volume: 292.25
Hydrophobic surface: 510.995	Hydrophilic surface: 70.571

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