MMsINC Database Search


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MMsINC code: MMs00073549

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₃

SMILES:

Clc1cc(C(NC(=O)C(C)C)c2occc2)c(O)c2ncccc12

InChI:

InChI=1/C18H17ClN2O3/c1-10(2)18(23)21-15(14-6-4-8-24-14)12-9-13(19)11-5-3-7-20-16(11)17(12)22/h3-10,15,22H,1-2H3,(H,21,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1981 kcal/mol

Physical Properties
Molecular Weight: 344.798 g/mol	logS: -4.42226	SlogP: 4.1439	Reactive groups: 0

Topological Properties
Globularity: 0.137628	Sterimol/B1: 2.14549	Sterimol/B2: 4.13021	Sterimol/B3: 4.71972
Sterimol/B4: 9.37257	Sterimol/L: 15.4799

Surface and Volume Properties
Accessible surface: 584.246	Positive charged surface: 321.573	Negative charged surface: 257.417	Volume: 314
Hydrophobic surface: 460.564	Hydrophilic surface: 123.682

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.