MMsINC Database Search


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MMsINC code: MMs00178118

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₃

SMILES:

Clc1cc(NC(=O)c2noc(c2)-c2ccc(cc2)C)c(OC)cc1

InChI:

InChI=1/C18H15ClN2O3/c1-11-3-5-12(6-4-11)17-10-15(21-24-17)18(22)20-14-9-13(19)7-8-16(14)23-2/h3-10H,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5076 kcal/mol

Physical Properties
Molecular Weight: 342.782 g/mol	logS: -5.80791	SlogP: 4.56432	Reactive groups: 0

Topological Properties
Globularity: 0.0117935	Sterimol/B1: 2.69071	Sterimol/B2: 2.96108	Sterimol/B3: 5.19878
Sterimol/B4: 5.93161	Sterimol/L: 18.5703

Surface and Volume Properties
Accessible surface: 605.226	Positive charged surface: 323.003	Negative charged surface: 282.224	Volume: 309.25
Hydrophobic surface: 526.504	Hydrophilic surface: 78.722

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.