MMsINC Database Search


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MMsINC code: MMs01247374

Type: Neutral
Formula: C₁₇H₁₆ClNO₄

SMILES:

Clc1cc(C)c(NC(=O)COC(=O)c2ccc(OC)cc2)cc1

InChI:

InChI=1/C17H16ClNO4/c1-11-9-13(18)5-8-15(11)19-16(20)10-23-17(21)12-3-6-14(22-2)7-4-12/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)=91.566 kcal/mol

Physical Properties
Molecular Weight: 333.771 g/mol	logS: -4.70818	SlogP: 3.45252	Reactive groups: 0

Topological Properties
Globularity: 0.0131587	Sterimol/B1: 2.24202	Sterimol/B2: 3.01637	Sterimol/B3: 3.42675
Sterimol/B4: 6.92846	Sterimol/L: 18.788

Surface and Volume Properties
Accessible surface: 588.782	Positive charged surface: 337.555	Negative charged surface: 251.227	Volume: 302.25
Hydrophobic surface: 504.695	Hydrophilic surface: 84.087

Pharmacophoric Properties
Hydrogen bond donors: 1	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.