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MMsINC code: MMs01417643

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₅

SMILES:

Clc1ncccc1C(OC(C(=O)Nc1cc2OCOc2cc1)C)=O

InChI:

InChI=1/C16H13ClN2O5/c1-9(24-16(21)11-3-2-6-18-14(11)17)15(20)19-10-4-5-12-13(7-10)23-8-22-12/h2-7,9H,8H2,1H3,(H,19,20)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3753 kcal/mol

Physical Properties
Molecular Weight: 348.742 g/mol	logS: -3.83276	SlogP: 2.6477	Reactive groups: 0

Topological Properties
Globularity: 0.0287965	Sterimol/B1: 2.12989	Sterimol/B2: 2.45346	Sterimol/B3: 4.78595
Sterimol/B4: 6.69409	Sterimol/L: 18.5884

Surface and Volume Properties
Accessible surface: 573.99	Positive charged surface: 331.255	Negative charged surface: 242.735	Volume: 295.25
Hydrophobic surface: 414.623	Hydrophilic surface: 159.367

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.