MMsINC Database Search


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MMsINC code: MMs02576860

Type: Neutral
Formula: C₁₇H₁₆ClNO₄

SMILES:

Clc1ccc(cc1)C(OC(C(=O)Nc1ccc(OC)cc1)C)=O

InChI:

InChI=1/C17H16ClNO4/c1-11(23-17(21)12-3-5-13(18)6-4-12)16(20)19-14-7-9-15(22-2)10-8-14/h3-11H,1-2H3,(H,19,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.82 kcal/mol

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

Topological Properties
Globularity: 0.0257891	Sterimol/B1: 2.14551	Sterimol/B2: 2.44634	Sterimol/B3: 3.81709
Sterimol/B4: 7.0433	Sterimol/L: 19.8467

Surface and Volume Properties
Accessible surface: 596.51	Positive charged surface: 326.138	Negative charged surface: 270.372	Volume: 304.375
Hydrophobic surface: 496.067	Hydrophilic surface: 100.443

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.