MMsINC Database Search


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MMsINC code: MMs00135859

Type: Neutral
Formula: C₁₄H₁₅ClN₂O₂

SMILES:

Clc1c(n(nc1C)Cc1cc(ccc1)C(OC)=O)C

InChI:

InChI=1/C14H15ClN2O2/c1-9-13(15)10(2)17(16-9)8-11-5-4-6-12(7-11)14(18)19-3/h4-7H,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6615 kcal/mol

Physical Properties
Molecular Weight: 278.739 g/mol	logS: -3.22563	SlogP: 3.25464	Reactive groups: 0

Topological Properties
Globularity: 0.121386	Sterimol/B1: 2.36736	Sterimol/B2: 4.77918	Sterimol/B3: 5.23307
Sterimol/B4: 5.46432	Sterimol/L: 15.1959

Surface and Volume Properties
Accessible surface: 513.572	Positive charged surface: 312.506	Negative charged surface: 201.066	Volume: 262.25
Hydrophobic surface: 444.851	Hydrophilic surface: 68.721

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.