MMsINC Database Search


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MMsINC code: MMs02524875

Type: Neutral
Formula: C₁₁H₁₃ClN₂O₂

SMILES:

Clc1ccc(cc1)CCNC(=O)CNC=O

InChI:

InChI=1/C11H13ClN2O2/c12-10-3-1-9(2-4-10)5-6-14-11(16)7-13-8-15/h1-4,8H,5-7H2,(H,13,15)(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0433 kcal/mol

Physical Properties
Molecular Weight: 240.69 g/mol	logS: -2.39562	SlogP: 0.74467	Reactive groups: 0

Topological Properties
Globularity: 0.0559125	Sterimol/B1: 2.42007	Sterimol/B2: 2.96883	Sterimol/B3: 3.54199
Sterimol/B4: 4.81753	Sterimol/L: 16.9399

Surface and Volume Properties
Accessible surface: 471.943	Positive charged surface: 275.243	Negative charged surface: 196.7	Volume: 221.125
Hydrophobic surface: 327.822	Hydrophilic surface: 144.121

Pharmacophoric Properties
Hydrogen bond donors: 2	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.