MMsINC Database Search


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MMsINC code: MMs01870184

Type: Neutral
Formula: C₁₈H₁₄ClNO₃

SMILES:

Clc1cc(ccc1)C(Oc1c2c(n(C)c1C(=O)C)cccc2)=O

InChI:

InChI=1/C18H14ClNO3/c1-11(21)16-17(14-8-3-4-9-15(14)20(16)2)23-18(22)12-6-5-7-13(19)10-12/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8285 kcal/mol

Physical Properties
Molecular Weight: 327.767 g/mol	logS: -4.88233	SlogP: 4.6127	Reactive groups: 0

Topological Properties
Globularity: 0.0818748	Sterimol/B1: 2.54508	Sterimol/B2: 4.30155	Sterimol/B3: 4.35689
Sterimol/B4: 8.44657	Sterimol/L: 14.6842

Surface and Volume Properties
Accessible surface: 543.959	Positive charged surface: 269.627	Negative charged surface: 270.394	Volume: 298.625
Hydrophobic surface: 484.929	Hydrophilic surface: 59.03

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.