MMsINC Database Search


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MMsINC code: MMs01584389

Type: Neutral
Formula: C₁₆H₁₄ClNO₄

SMILES:

Clc1ccc(NC(=O)C(OC(=O)c2ccccc2O)C)cc1

InChI:

InChI=1/C16H14ClNO4/c1-10(15(20)18-12-8-6-11(17)7-9-12)22-16(21)13-4-2-3-5-14(13)19/h2-10,19H,1H3,(H,18,20)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.687 kcal/mol

Physical Properties
Molecular Weight: 319.744 g/mol	logS: -4.46259	SlogP: 3.2296	Reactive groups: 0

Topological Properties
Globularity: 0.0413152	Sterimol/B1: 2.11956	Sterimol/B2: 2.43406	Sterimol/B3: 4.69836
Sterimol/B4: 6.70683	Sterimol/L: 17.7451

Surface and Volume Properties
Accessible surface: 566.86	Positive charged surface: 287.171	Negative charged surface: 279.689	Volume: 285.125
Hydrophobic surface: 440.545	Hydrophilic surface: 126.315

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.