MMsINC Database Search


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MMsINC code: MMs00851461

Type: Neutral
Formula: C₁₂H₁₁ClN₂O₂

SMILES:

Clc1ccc(cc1)CNC(=O)c1noc(c1)C

InChI:

InChI=1/C12H11ClN2O2/c1-8-6-11(15-17-8)12(16)14-7-9-2-4-10(13)5-3-9/h2-6H,7H2,1H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.007 kcal/mol

Physical Properties
Molecular Weight: 250.685 g/mol	logS: -3.14586	SlogP: 2.83282	Reactive groups: 0

Topological Properties
Globularity: 0.0655257	Sterimol/B1: 3.18029	Sterimol/B2: 3.61947	Sterimol/B3: 3.61971
Sterimol/B4: 4.79119	Sterimol/L: 16.1545

Surface and Volume Properties
Accessible surface: 475.082	Positive charged surface: 224.291	Negative charged surface: 250.791	Volume: 226
Hydrophobic surface: 391.273	Hydrophilic surface: 83.809

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.