MMsINC Database Search


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MMsINC code: MMs01435687

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₄

SMILES:

Clc1cc(NC(=O)COC(=O)CNC(=O)c2ccccc2)c(cc1)C

InChI:

InChI=1/C18H17ClN2O4/c1-12-7-8-14(19)9-15(12)21-16(22)11-25-17(23)10-20-18(24)13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,20,24)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7777 kcal/mol

Physical Properties
Molecular Weight: 360.797 g/mol	logS: -4.83037	SlogP: 2.56012	Reactive groups: 1

Topological Properties
Globularity: 0.00767597	Sterimol/B1: 2.05257	Sterimol/B2: 2.33697	Sterimol/B3: 3.23071
Sterimol/B4: 7.91479	Sterimol/L: 20.7043

Surface and Volume Properties
Accessible surface: 636.078	Positive charged surface: 338.47	Negative charged surface: 297.608	Volume: 326
Hydrophobic surface: 507.719	Hydrophilic surface: 128.359

Pharmacophoric Properties
Hydrogen bond donors: 2	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.