MMsINC Database Search


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MMsINC code: MMs01224498

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₃

SMILES:

Clc1ccc(NC(=O)CCN2c3c(OC2=O)cccc3)cc1

InChI:

InChI=1/C16H13ClN2O3/c17-11-5-7-12(8-6-11)18-15(20)9-10-19-13-3-1-2-4-14(13)22-16(19)21/h1-8H,9-10H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7658 kcal/mol

Physical Properties
Molecular Weight: 316.744 g/mol	logS: -4.66901	SlogP: 3.6876	Reactive groups: 0

Topological Properties
Globularity: 0.049566	Sterimol/B1: 2.5405	Sterimol/B2: 2.85204	Sterimol/B3: 3.82736
Sterimol/B4: 6.74032	Sterimol/L: 18.0333

Surface and Volume Properties
Accessible surface: 543.234	Positive charged surface: 272.405	Negative charged surface: 270.829	Volume: 281.125
Hydrophobic surface: 437.004	Hydrophilic surface: 106.23

Pharmacophoric Properties
Hydrogen bond donors: 1	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.