MMsINC Database Search


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MMsINC code: MMs00230502

Type: Neutral
Formula: C₁₆H₁₉ClN₂O₅

SMILES:

Clc1cc(cc(OC)c1O)C1NC(=O)NC(C)=C1C(OC(C)C)=O

InChI:

InChI=1/C16H19ClN2O5/c1-7(2)24-15(21)12-8(3)18-16(22)19-13(12)9-5-10(17)14(20)11(6-9)23-4/h5-7,13,20H,1-4H3,(H2,18,19,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.979 kcal/mol

Physical Properties
Molecular Weight: 354.79 g/mol	logS: -3.5947	SlogP: 2.7292	Reactive groups: 0

Topological Properties
Globularity: 0.244718	Sterimol/B1: 2.41173	Sterimol/B2: 2.50579	Sterimol/B3: 5.44839
Sterimol/B4: 9.75601	Sterimol/L: 12.9359

Surface and Volume Properties
Accessible surface: 554.311	Positive charged surface: 347.001	Negative charged surface: 207.31	Volume: 313.625
Hydrophobic surface: 354.03	Hydrophilic surface: 200.281

Pharmacophoric Properties
Hydrogen bond donors: 3	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.