MMsINC Database Search


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MMsINC code: MMs01315581

Type: Neutral
Formula: C₁₇H₁₆ClNO₃

SMILES:

Clc1cc(NC(=O)COC(=O)c2ccccc2C)c(cc1)C

InChI:

InChI=1/C17H16ClNO3/c1-11-5-3-4-6-14(11)17(21)22-10-16(20)19-15-9-13(18)8-7-12(15)2/h3-9H,10H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1699 kcal/mol

Physical Properties
Molecular Weight: 317.772 g/mol	logS: -5.13172	SlogP: 3.75234	Reactive groups: 0

Topological Properties
Globularity: 0.0159019	Sterimol/B1: 2.14461	Sterimol/B2: 2.76693	Sterimol/B3: 2.96243
Sterimol/B4: 7.83467	Sterimol/L: 16.7641

Surface and Volume Properties
Accessible surface: 570.323	Positive charged surface: 303.683	Negative charged surface: 266.64	Volume: 293
Hydrophobic surface: 506.095	Hydrophilic surface: 64.228

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.