MMsINC Database Search


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MMsINC code: MMs02620062

Type: Neutral
Formula: C₁₈H₁₆ClNO₃

SMILES:

Clc1ccc(-n2c3c(ccc(O)c3)c(C(OCC)=O)c2C)cc1

InChI:

InChI=1/C18H16ClNO3/c1-3-23-18(22)17-11(2)20(13-6-4-12(19)5-7-13)16-10-14(21)8-9-15(16)17/h4-10,21H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3833 kcal/mol

Physical Properties
Molecular Weight: 329.783 g/mol	logS: -4.78732	SlogP: 4.47462	Reactive groups: 0

Topological Properties
Globularity: 0.0774565	Sterimol/B1: 2.47529	Sterimol/B2: 3.51885	Sterimol/B3: 4.72697
Sterimol/B4: 7.58822	Sterimol/L: 16.4807

Surface and Volume Properties
Accessible surface: 576.198	Positive charged surface: 303.549	Negative charged surface: 266.95	Volume: 306
Hydrophobic surface: 466.092	Hydrophilic surface: 110.106

Pharmacophoric Properties
Hydrogen bond donors: 1	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.