MMsINC Database Search


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MMsINC code: MMs02273653

Type: Neutral
Formula: C₁₂H₁₇ClN₂O₂

SMILES:

ClCCNC(=O)NC(C(O)c1ccccc1)C

InChI:

InChI=1/C12H17ClN2O2/c1-9(15-12(17)14-8-7-13)11(16)10-5-3-2-4-6-10/h2-6,9,11,16H,7-8H2,1H3,(H2,14,15,17)/t9-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.5853 kcal/mol

Physical Properties
Molecular Weight: 256.733 g/mol	logS: -2.26218	SlogP: 1.742	Reactive groups: 1

Topological Properties
Globularity: 0.135535	Sterimol/B1: 2.08114	Sterimol/B2: 3.19488	Sterimol/B3: 3.64564
Sterimol/B4: 8.51837	Sterimol/L: 13.8394

Surface and Volume Properties
Accessible surface: 495.573	Positive charged surface: 279.758	Negative charged surface: 215.815	Volume: 244
Hydrophobic surface: 322.598	Hydrophilic surface: 172.975

Pharmacophoric Properties
Hydrogen bond donors: 3	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.