MMsINC Database Search


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MMsINC code: MMs01463658

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₄

SMILES:

Clc1cc(NC(=O)COC(=O)C(NC(=O)c2ccccc2)C)ccc1

InChI:

InChI=1/C18H17ClN2O4/c1-12(20-17(23)13-6-3-2-4-7-13)18(24)25-11-16(22)21-15-9-5-8-14(19)10-15/h2-10,12H,11H2,1H3,(H,20,23)(H,21,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.624 kcal/mol

Physical Properties
Molecular Weight: 360.797 g/mol	logS: -4.99711	SlogP: 2.6402	Reactive groups: 0

Topological Properties
Globularity: 0.0210086	Sterimol/B1: 2.23051	Sterimol/B2: 2.48725	Sterimol/B3: 4.41388
Sterimol/B4: 5.97162	Sterimol/L: 21.2854

Surface and Volume Properties
Accessible surface: 643.131	Positive charged surface: 333.716	Negative charged surface: 309.416	Volume: 327.75
Hydrophobic surface: 507.469	Hydrophilic surface: 135.662

Pharmacophoric Properties
Hydrogen bond donors: 2	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.