MMsINC Database Search


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MMsINC code: MMs00456364

Type: Neutral
Formula: C₁₈H₁₇Cl₂NO₄

SMILES:

Clc1ccccc1C(=O)NC(C(OCCOc1ccc(Cl)cc1)=O)C

InChI:

InChI=1/C18H17Cl2NO4/c1-12(21-17(22)15-4-2-3-5-16(15)20)18(23)25-11-10-24-14-8-6-13(19)7-9-14/h2-9,12H,10-11H2,1H3,(H,21,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.245 kcal/mol

Physical Properties
Molecular Weight: 382.243 g/mol	logS: -5.57969	SlogP: 3.7339	Reactive groups: 0

Topological Properties
Globularity: 0.0348649	Sterimol/B1: 2.62474	Sterimol/B2: 2.89409	Sterimol/B3: 4.56548
Sterimol/B4: 5.72973	Sterimol/L: 21.4846

Surface and Volume Properties
Accessible surface: 647.715	Positive charged surface: 324.609	Negative charged surface: 323.106	Volume: 336.125
Hydrophobic surface: 567.214	Hydrophilic surface: 80.501

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.