MMsINC Database Search


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MMsINC code: MMs00121777

Type: Neutral
Formula: C₁₇H₁₇Cl₂NO₂

SMILES:

Clc1c2cc(ccc2nc(C)c1C\C=C(/Cl)\C)C(OCC)=O

InChI:

InChI=1/C17H17Cl2NO2/c1-4-22-17(21)12-6-8-15-14(9-12)16(19)13(11(3)20-15)7-5-10(2)18/h5-6,8-9H,4,7H2,1-3H3/b10-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4193 kcal/mol

Physical Properties
Molecular Weight: 338.234 g/mol	logS: -5.10908	SlogP: 5.16729	Reactive groups: 0

Topological Properties
Globularity: 0.0436701	Sterimol/B1: 3.20394	Sterimol/B2: 4.11059	Sterimol/B3: 4.17528
Sterimol/B4: 4.8564	Sterimol/L: 18.1721

Surface and Volume Properties
Accessible surface: 575.554	Positive charged surface: 316.062	Negative charged surface: 253.81	Volume: 307.375
Hydrophobic surface: 487.434	Hydrophilic surface: 88.12

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.