MMsINC Database Search


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MMsINC code: MMs03114994

Type: Neutral
Formula: C₁₇H₁₇Cl₂NO₄

SMILES:

Clc1cccc(Cl)c1COC(=O)c1c(C)c([nH]c1C)C(OCC)=O

InChI:

InChI=1/C17H17Cl2NO4/c1-4-23-17(22)15-9(2)14(10(3)20-15)16(21)24-8-11-12(18)6-5-7-13(11)19/h5-7,20H,4,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2853 kcal/mol

Physical Properties
Molecular Weight: 370.232 g/mol	logS: -4.78203	SlogP: 4.73844	Reactive groups: 0

Topological Properties
Globularity: 0.0837606	Sterimol/B1: 2.73366	Sterimol/B2: 4.69666	Sterimol/B3: 5.25087
Sterimol/B4: 5.68196	Sterimol/L: 17.7968

Surface and Volume Properties
Accessible surface: 613.115	Positive charged surface: 314.457	Negative charged surface: 298.658	Volume: 325.5
Hydrophobic surface: 487.82	Hydrophilic surface: 125.295

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.