MMsINC Database Search


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MMsINC code: MMs00628315

Type: Neutral
Formula: C₁₇H₁₆ClNO₄

SMILES:

Clc1cc(OC(C(=O)Nc2ccccc2C(OC)=O)C)ccc1

InChI:

InChI=1/C17H16ClNO4/c1-11(23-13-7-5-6-12(18)10-13)16(20)19-15-9-4-3-8-14(15)17(21)22-2/h3-11H,1-2H3,(H,19,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5612 kcal/mol

Physical Properties
Molecular Weight: 333.771 g/mol	logS: -4.87492	SlogP: 3.5326	Reactive groups: 0

Topological Properties
Globularity: 0.0343957	Sterimol/B1: 2.49592	Sterimol/B2: 3.882	Sterimol/B3: 5.00143
Sterimol/B4: 6.96803	Sterimol/L: 15.8698

Surface and Volume Properties
Accessible surface: 575.372	Positive charged surface: 325.751	Negative charged surface: 249.621	Volume: 302
Hydrophobic surface: 494.887	Hydrophilic surface: 80.485

Pharmacophoric Properties
Hydrogen bond donors: 1	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.