MMsINC Database Search


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MMsINC code: MMs00081476

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₃

SMILES:

Clc1ccc(NC(=O)CCN2C(=O)c3c(cccc3)C2=O)cc1

InChI:

InChI=1/C17H13ClN2O3/c18-11-5-7-12(8-6-11)19-15(21)9-10-20-16(22)13-3-1-2-4-14(13)17(20)23/h1-8H,9-10H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.733 kcal/mol

Physical Properties
Molecular Weight: 328.755 g/mol	logS: -4.54737	SlogP: 2.9648	Reactive groups: 0

Topological Properties
Globularity: 0.0361383	Sterimol/B1: 2.24212	Sterimol/B2: 3.69537	Sterimol/B3: 3.97933
Sterimol/B4: 4.14013	Sterimol/L: 19.2948

Surface and Volume Properties
Accessible surface: 562.932	Positive charged surface: 275.049	Negative charged surface: 287.883	Volume: 290.75
Hydrophobic surface: 445.228	Hydrophilic surface: 117.704

Pharmacophoric Properties
Hydrogen bond donors: 1	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.