MMsINC Database Search


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MMsINC code: MMs00121377

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₃

SMILES:

Clc1ccc(cc1)C1(O)N(N=C(C1)CC)C(=O)c1ccccc1O

InChI:

InChI=1/C18H17ClN2O3/c1-2-14-11-18(24,12-7-9-13(19)10-8-12)21(20-14)17(23)15-5-3-4-6-16(15)22/h3-10,22,24H,2,11H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.98 kcal/mol

Physical Properties
Molecular Weight: 344.798 g/mol	logS: -4.19661	SlogP: 3.8143	Reactive groups: 0

Topological Properties
Globularity: 0.164726	Sterimol/B1: 2.48914	Sterimol/B2: 3.89988	Sterimol/B3: 4.74489
Sterimol/B4: 9.09478	Sterimol/L: 14.6505

Surface and Volume Properties
Accessible surface: 562.084	Positive charged surface: 304.057	Negative charged surface: 258.026	Volume: 312
Hydrophobic surface: 450.922	Hydrophilic surface: 111.162

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.