MMsINC Database Search


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MMsINC code: MMs03788071

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₄

SMILES:

Clc1ccc(OCC(=O)NNC(=O)C(Oc2ccccc2)CC)cc1

InChI:

InChI=1/C18H19ClN2O4/c1-2-16(25-15-6-4-3-5-7-15)18(23)21-20-17(22)12-24-14-10-8-13(19)9-11-14/h3-11,16H,2,12H2,1H3,(H,20,22)(H,21,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.11 kcal/mol

Physical Properties
Molecular Weight: 362.813 g/mol	logS: -5.00031	SlogP: 2.7238	Reactive groups: 0

Topological Properties
Globularity: 0.0349676	Sterimol/B1: 2.38647	Sterimol/B2: 2.80833	Sterimol/B3: 4.99437
Sterimol/B4: 6.23617	Sterimol/L: 21.6425

Surface and Volume Properties
Accessible surface: 651.334	Positive charged surface: 338.739	Negative charged surface: 312.595	Volume: 331.5
Hydrophobic surface: 514.037	Hydrophilic surface: 137.297

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.