MMsINC Database Search


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MMsINC code: MMs02635585

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₃

SMILES:

Clc1ccc(OCC(=O)NNC(=O)c2ccccc2C)cc1

InChI:

InChI=1/C16H15ClN2O3/c1-11-4-2-3-5-14(11)16(21)19-18-15(20)10-22-13-8-6-12(17)7-9-13/h2-9H,10H2,1H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.27 kcal/mol

Physical Properties
Molecular Weight: 318.76 g/mol	logS: -4.86843	SlogP: 2.48842	Reactive groups: 0

Topological Properties
Globularity: 0.00379876	Sterimol/B1: 1.969	Sterimol/B2: 2.23679	Sterimol/B3: 2.51046
Sterimol/B4: 6.81893	Sterimol/L: 19.8137

Surface and Volume Properties
Accessible surface: 567.621	Positive charged surface: 286.887	Negative charged surface: 280.734	Volume: 290.375
Hydrophobic surface: 467.411	Hydrophilic surface: 100.21

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.