MMsINC Database Search


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MMsINC code: MMs00803632

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₃

SMILES:

Clc1ccc(cc1)CNC(=O)C(=O)Nc1cc(ccc1)C(=O)C

InChI:

InChI=1/C17H15ClN2O3/c1-11(21)13-3-2-4-15(9-13)20-17(23)16(22)19-10-12-5-7-14(18)8-6-12/h2-9H,10H2,1H3,(H,19,22)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0148 kcal/mol

Physical Properties
Molecular Weight: 330.771 g/mol	logS: -4.574	SlogP: 3.0639	Reactive groups: 0

Topological Properties
Globularity: 0.039364	Sterimol/B1: 2.51693	Sterimol/B2: 3.60499	Sterimol/B3: 3.83979
Sterimol/B4: 7.23419	Sterimol/L: 17.5705

Surface and Volume Properties
Accessible surface: 592.779	Positive charged surface: 301.152	Negative charged surface: 291.627	Volume: 301.25
Hydrophobic surface: 450.066	Hydrophilic surface: 142.713

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.