MMsINC Database Search


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MMsINC code: MMs00932789

Type: Neutral
Formula: C₁₈H₂₁ClN₂O₄

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)NC(CC(C)C)C(OC)=O

InChI:

InChI=1/C18H21ClN2O4/c1-10(2)9-14(18(23)24-4)20-17(22)15-11(3)25-21-16(15)12-7-5-6-8-13(12)19/h5-8,10,14H,9H2,1-4H3,(H,20,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7284 kcal/mol

Physical Properties
Molecular Weight: 364.829 g/mol	logS: -5.58781	SlogP: 3.62092	Reactive groups: 0

Topological Properties
Globularity: 0.144324	Sterimol/B1: 2.48321	Sterimol/B2: 2.90783	Sterimol/B3: 5.34717
Sterimol/B4: 10.7549	Sterimol/L: 13.7784

Surface and Volume Properties
Accessible surface: 594.559	Positive charged surface: 344.128	Negative charged surface: 250.431	Volume: 337.75
Hydrophobic surface: 491.55	Hydrophilic surface: 103.009

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.