MMsINC Database Search


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MMsINC code: MMs02938234

Type: Neutral
Formula: C₁₂H₁₅ClN₂O₂

SMILES:

Clc1ccc(cc1)CCNC(=O)C(=O)NCC

InChI:

InChI=1/C12H15ClN2O2/c1-2-14-11(16)12(17)15-8-7-9-3-5-10(13)6-4-9/h3-6H,2,7-8H2,1H3,(H,14,16)(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.303 kcal/mol

Physical Properties
Molecular Weight: 254.717 g/mol	logS: -2.82655	SlogP: 1.13477	Reactive groups: 0

Topological Properties
Globularity: 0.0466164	Sterimol/B1: 2.71227	Sterimol/B2: 3.61659	Sterimol/B3: 3.63219
Sterimol/B4: 4.20299	Sterimol/L: 18.3242

Surface and Volume Properties
Accessible surface: 510.239	Positive charged surface: 290.505	Negative charged surface: 219.733	Volume: 237.5
Hydrophobic surface: 380.725	Hydrophilic surface: 129.514

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.