MMsINC Database Search


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MMsINC code: MMs00497889

Type: Neutral
Formula: C₁₅H₁₇Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1OC(C(=O)NC(CC)(C#C)C)C

InChI:

InChI=1/C15H17Cl2NO2/c1-5-15(4,6-2)18-14(19)10(3)20-13-8-7-11(16)9-12(13)17/h1,7-10H,6H2,2-4H3,(H,18,19)/t10-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6266 kcal/mol

Physical Properties
Molecular Weight: 314.212 g/mol	logS: -5.17846	SlogP: 3.67881	Reactive groups: 0

Topological Properties
Globularity: 0.0906973	Sterimol/B1: 3.24577	Sterimol/B2: 3.29261	Sterimol/B3: 4.62021
Sterimol/B4: 5.65667	Sterimol/L: 16.9039

Surface and Volume Properties
Accessible surface: 553.388	Positive charged surface: 256.224	Negative charged surface: 297.164	Volume: 290.375
Hydrophobic surface: 469.97	Hydrophilic surface: 83.418

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.