MMsINC Database Search


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MMsINC code: MMs01525999

Type: Neutral
Formula: C₁₇H₁₆ClNO₄

SMILES:

Clc1cc(NC(=O)COC(=O)c2ccc(cc2)C)ccc1OC

InChI:

InChI=1/C17H16ClNO4/c1-11-3-5-12(6-4-11)17(21)23-10-16(20)19-13-7-8-15(22-2)14(18)9-13/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)=93.3513 kcal/mol

Physical Properties
Molecular Weight: 333.771 g/mol	logS: -5.02163	SlogP: 3.45252	Reactive groups: 0

Topological Properties
Globularity: 0.01209	Sterimol/B1: 2.58047	Sterimol/B2: 2.96361	Sterimol/B3: 3.24621
Sterimol/B4: 6.32647	Sterimol/L: 18.99

Surface and Volume Properties
Accessible surface: 598.16	Positive charged surface: 346.952	Negative charged surface: 251.208	Volume: 302.75
Hydrophobic surface: 508.066	Hydrophilic surface: 90.094

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.