MMsINC Database Search


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MMsINC code: MMs00786392

Type: Neutral
Formula: C₁₅H₁₇Cl₃N₂O₄

SMILES:

Clc1cc(Cl)c(Cl)cc1OCC(=O)N1CCN(CC1)C(OCC)=O

InChI:

InChI=1/C15H17Cl3N2O4/c1-2-23-15(22)20-5-3-19(4-6-20)14(21)9-24-13-8-11(17)10(16)7-12(13)18/h7-8H,2-6,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7511 kcal/mol

Physical Properties
Molecular Weight: 395.67 g/mol	logS: -4.32416	SlogP: 3.3263	Reactive groups: 0

Topological Properties
Globularity: 0.0219497	Sterimol/B1: 2.96717	Sterimol/B2: 3.10475	Sterimol/B3: 3.42126
Sterimol/B4: 7.32976	Sterimol/L: 18.6051

Surface and Volume Properties
Accessible surface: 627.238	Positive charged surface: 340.418	Negative charged surface: 286.82	Volume: 328.5
Hydrophobic surface: 531.824	Hydrophilic surface: 95.414

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.