MMsINC Database Search


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MMsINC code: MMs01483389

Type: Neutral
Formula: C₁₆H₁₄ClNO₄

SMILES:

Clc1cc(ccc1NC(=O)COC(=O)c1cc(O)ccc1)C

InChI:

InChI=1/C16H14ClNO4/c1-10-5-6-14(13(17)7-10)18-15(20)9-22-16(21)11-3-2-4-12(19)8-11/h2-8,19H,9H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.231 kcal/mol

Physical Properties
Molecular Weight: 319.744 g/mol	logS: -4.6093	SlogP: 3.14952	Reactive groups: 0

Topological Properties
Globularity: 0.00937931	Sterimol/B1: 2.72248	Sterimol/B2: 2.83387	Sterimol/B3: 3.2047
Sterimol/B4: 6.47224	Sterimol/L: 18.4407

Surface and Volume Properties
Accessible surface: 569.103	Positive charged surface: 301.192	Negative charged surface: 267.911	Volume: 283.75
Hydrophobic surface: 438.665	Hydrophilic surface: 130.438

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.