MMsINC Database Search


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MMsINC code: MMs00710615

Type: Neutral
Formula: C₁₈H₁₃ClN₂O

SMILES:

Clc1ccc(OCc2[nH]c3c(n2)cc2c(c3)cccc2)cc1

InChI:

InChI=1/C18H13ClN2O/c19-14-5-7-15(8-6-14)22-11-18-20-16-9-12-3-1-2-4-13(12)10-17(16)21-18/h1-10H,11H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9297 kcal/mol

Physical Properties
Molecular Weight: 308.768 g/mol	logS: -6.06685	SlogP: 5.2149	Reactive groups: 0

Topological Properties
Globularity: 0.00209343	Sterimol/B1: 2.37335	Sterimol/B2: 2.37678	Sterimol/B3: 3.0841
Sterimol/B4: 5.15129	Sterimol/L: 19.4734

Surface and Volume Properties
Accessible surface: 558.176	Positive charged surface: 270.18	Negative charged surface: 276.925	Volume: 286.25
Hydrophobic surface: 504.041	Hydrophilic surface: 54.135

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.