MMsINC Database Search


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MMsINC code: MMs01552715

Type: Neutral
Formula: C₁₇H₁₆ClNO₅

SMILES:

Clc1cc(C(OC(C(=O)Nc2ccccc2OC)C)=O)c(O)cc1

InChI:

InChI=1/C17H16ClNO5/c1-10(16(21)19-13-5-3-4-6-15(13)23-2)24-17(22)12-9-11(18)7-8-14(12)20/h3-10,20H,1-2H3,(H,19,21)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8212 kcal/mol

Physical Properties
Molecular Weight: 349.77 g/mol	logS: -4.51297	SlogP: 3.2382	Reactive groups: 0

Topological Properties
Globularity: 0.0395036	Sterimol/B1: 2.25169	Sterimol/B2: 3.06089	Sterimol/B3: 4.55063
Sterimol/B4: 7.26601	Sterimol/L: 16.9097

Surface and Volume Properties
Accessible surface: 596.727	Positive charged surface: 343.911	Negative charged surface: 252.815	Volume: 308.375
Hydrophobic surface: 470.399	Hydrophilic surface: 126.328

Pharmacophoric Properties
Hydrogen bond donors: 2	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.