MMsINC Database Search


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MMsINC code: MMs02100666

Type: Neutral
Formula: C₁₈H₁₁ClN₂O₃

SMILES:

Clc1ccc(cc1)-c1noc(c1)CN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C18H11ClN2O3/c19-12-7-5-11(6-8-12)16-9-13(24-20-16)10-21-17(22)14-3-1-2-4-15(14)18(21)23/h1-9H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0548 kcal/mol

Physical Properties
Molecular Weight: 338.75 g/mol	logS: -5.63137	SlogP: 4.0576	Reactive groups: 0

Topological Properties
Globularity: 0.0961021	Sterimol/B1: 2.33186	Sterimol/B2: 3.41776	Sterimol/B3: 5.29774
Sterimol/B4: 5.47333	Sterimol/L: 17.2093

Surface and Volume Properties
Accessible surface: 564.167	Positive charged surface: 248.065	Negative charged surface: 316.102	Volume: 293.5
Hydrophobic surface: 451.23	Hydrophilic surface: 112.937

Pharmacophoric Properties
Hydrogen bond donors: 0	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.