MMsINC Database Search


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MMsINC code: MMs01586571

Type: Neutral
Formula: C₁₇H₁₆ClNO₄

SMILES:

Clc1cc(ccc1)CNC(=O)COC(=O)c1ccc(cc1)CO

InChI:

InChI=1/C17H16ClNO4/c18-15-3-1-2-13(8-15)9-19-16(21)11-23-17(22)14-6-4-12(10-20)5-7-14/h1-8,20H,9-11H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0985 kcal/mol

Physical Properties
Molecular Weight: 333.771 g/mol	logS: -4.21239	SlogP: 2.8383	Reactive groups: 0

Topological Properties
Globularity: 0.0305955	Sterimol/B1: 2.48396	Sterimol/B2: 3.84809	Sterimol/B3: 3.94733
Sterimol/B4: 5.96305	Sterimol/L: 20.2392

Surface and Volume Properties
Accessible surface: 613.568	Positive charged surface: 337.901	Negative charged surface: 275.667	Volume: 302.875
Hydrophobic surface: 453.842	Hydrophilic surface: 159.726

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.