MMsINC Database Search


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MMsINC code: MMs00167389

Type: Neutral
Formula: C₁₆H₁₉ClN₂O₅

SMILES:

Clc1cc(cc(OC)c1O)C1NC(=O)N(CC)C(C)=C1C(OC)=O

InChI:

InChI=1/C16H19ClN2O5/c1-5-19-8(2)12(15(21)24-4)13(18-16(19)22)9-6-10(17)14(20)11(7-9)23-3/h6-7,13,20H,5H2,1-4H3,(H,18,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9838 kcal/mol

Physical Properties
Molecular Weight: 354.79 g/mol	logS: -3.1615	SlogP: 2.6829	Reactive groups: 0

Topological Properties
Globularity: 0.140588	Sterimol/B1: 3.59358	Sterimol/B2: 4.56967	Sterimol/B3: 4.74314
Sterimol/B4: 6.53216	Sterimol/L: 14.5055

Surface and Volume Properties
Accessible surface: 549.159	Positive charged surface: 364.272	Negative charged surface: 184.887	Volume: 310.125
Hydrophobic surface: 394.626	Hydrophilic surface: 154.533

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.