MMsINC Database Search


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MMsINC code: MMs01417156

Type: Neutral
Formula: C₁₇H₂₁Cl₂NO₃

SMILES:

Clc1cc(ccc1Cl)CC(OCC(=O)NC1CCCCC1C)=O

InChI:

InChI=1/C17H21Cl2NO3/c1-11-4-2-3-5-15(11)20-16(21)10-23-17(22)9-12-6-7-13(18)14(19)8-12/h6-8,11,15H,2-5,9-10H2,1H3,(H,20,21)/t11-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1989 kcal/mol

Physical Properties
Molecular Weight: 358.265 g/mol	logS: -5.14214	SlogP: 3.77397	Reactive groups: 1

Topological Properties
Globularity: 0.0353556	Sterimol/B1: 2.17075	Sterimol/B2: 3.68087	Sterimol/B3: 3.81511
Sterimol/B4: 6.62822	Sterimol/L: 19.8438

Surface and Volume Properties
Accessible surface: 624.232	Positive charged surface: 362.255	Negative charged surface: 261.977	Volume: 327.75
Hydrophobic surface: 527.979	Hydrophilic surface: 96.253

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.