MMsINC Database Search


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MMsINC code: MMs01586428

Type: Neutral
Formula: C₁₇H₁₆ClNO₅

SMILES:

Clc1cc(ccc1)C(NC(=O)COC(=O)c1ccc(O)cc1O)C

InChI:

InChI=1/C17H16ClNO5/c1-10(11-3-2-4-12(18)7-11)19-16(22)9-24-17(23)14-6-5-13(20)8-15(14)21/h2-8,10,20-21H,9H2,1H3,(H,19,22)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0416 kcal/mol

Physical Properties
Molecular Weight: 349.77 g/mol	logS: -4.04468	SlogP: 2.8809	Reactive groups: 0

Topological Properties
Globularity: 0.0378052	Sterimol/B1: 2.10934	Sterimol/B2: 2.72779	Sterimol/B3: 5.32821
Sterimol/B4: 6.5465	Sterimol/L: 18.7825

Surface and Volume Properties
Accessible surface: 608.307	Positive charged surface: 328.924	Negative charged surface: 279.383	Volume: 309.875
Hydrophobic surface: 422.709	Hydrophilic surface: 185.598

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.