MMsINC Database Search


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MMsINC code: MMs00455838

Type: Neutral
Formula: C₁₇H₂₁Cl₂NO₄

SMILES:

Clc1cc(Cl)ccc1COC(=O)C1N(CCC1)C(OC(C)(C)C)=O

InChI:

InChI=1/C17H21Cl2NO4/c1-17(2,3)24-16(22)20-8-4-5-14(20)15(21)23-10-11-6-7-12(18)9-13(11)19/h6-7,9,14H,4-5,8,10H2,1-3H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7207 kcal/mol

Physical Properties
Molecular Weight: 374.264 g/mol	logS: -4.9126	SlogP: 4.7025	Reactive groups: 0

Topological Properties
Globularity: 0.0776917	Sterimol/B1: 2.43339	Sterimol/B2: 3.77628	Sterimol/B3: 4.27266
Sterimol/B4: 8.34016	Sterimol/L: 17.9786

Surface and Volume Properties
Accessible surface: 638.354	Positive charged surface: 351.972	Negative charged surface: 286.382	Volume: 335.875
Hydrophobic surface: 548.219	Hydrophilic surface: 90.135

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.