MMsINC Database Search


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MMsINC code: MMs01416036

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₄

SMILES:

Clc1cc(N)c(cc1)C(OC(C(=O)Nc1cc(ccc1)C(=O)C)C)=O

InChI:

InChI=1/C18H17ClN2O4/c1-10(22)12-4-3-5-14(8-12)21-17(23)11(2)25-18(24)15-7-6-13(19)9-16(15)20/h3-9,11H,20H2,1-2H3,(H,21,23)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.195 kcal/mol

Physical Properties
Molecular Weight: 360.797 g/mol	logS: -4.85769	SlogP: 3.3088	Reactive groups: 0

Topological Properties
Globularity: 0.0439312	Sterimol/B1: 2.12095	Sterimol/B2: 2.59198	Sterimol/B3: 5.26411
Sterimol/B4: 7.30379	Sterimol/L: 17.7018

Surface and Volume Properties
Accessible surface: 624.47	Positive charged surface: 325.475	Negative charged surface: 298.994	Volume: 326
Hydrophobic surface: 453.107	Hydrophilic surface: 171.363

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.