MMsINC Database Search


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MMsINC code: MMs00601240

Type: Neutral
Formula: C₁₆H₁₅Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1OCC(=O)Nc1cc(C)c(cc1)C

InChI:

InChI=1/C16H15Cl2NO2/c1-10-3-5-13(7-11(10)2)19-16(20)9-21-15-6-4-12(17)8-14(15)18/h3-8H,9H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9018 kcal/mol

Physical Properties
Molecular Weight: 324.207 g/mol	logS: -5.84811	SlogP: 4.62774	Reactive groups: 0

Topological Properties
Globularity: 0.0163708	Sterimol/B1: 2.54921	Sterimol/B2: 3.2472	Sterimol/B3: 3.74527
Sterimol/B4: 4.9809	Sterimol/L: 18.4983

Surface and Volume Properties
Accessible surface: 569.006	Positive charged surface: 268.811	Negative charged surface: 300.194	Volume: 292.875
Hydrophobic surface: 518.856	Hydrophilic surface: 50.15

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.