MMsINC Database Search


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MMsINC code: MMs01454390

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₅

SMILES:

Clc1cc(C)c(OCC(OCC(=O)Nc2ccc(cc2)C(=O)N)=O)c(c1)C

InChI:

InChI=1/C19H19ClN2O5/c1-11-7-14(20)8-12(2)18(11)27-10-17(24)26-9-16(23)22-15-5-3-13(4-6-15)19(21)25/h3-8H,9-10H2,1-2H3,(H2,21,25)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7094 kcal/mol

Physical Properties
Molecular Weight: 390.823 g/mol	logS: -5.14721	SlogP: 2.61644	Reactive groups: 1

Topological Properties
Globularity: 0.0457869	Sterimol/B1: 2.14105	Sterimol/B2: 2.18933	Sterimol/B3: 5.55178
Sterimol/B4: 6.31202	Sterimol/L: 21.9014

Surface and Volume Properties
Accessible surface: 666.888	Positive charged surface: 363.41	Negative charged surface: 303.477	Volume: 349.75
Hydrophobic surface: 472.112	Hydrophilic surface: 194.776

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