MMsINC Database Search


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MMsINC code: MMs01038942

Type: Neutral
Formula: C₁₈H₁₄ClNO₃

SMILES:

Clc1ccc(NC(=O)C=2Oc3c(cc(cc3)CC)C(=O)C=2)cc1

InChI:

InChI=1/C18H14ClNO3/c1-2-11-3-8-16-14(9-11)15(21)10-17(23-16)18(22)20-13-6-4-12(19)5-7-13/h3-10H,2H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8167 kcal/mol

Physical Properties
Molecular Weight: 327.767 g/mol	logS: -6.50045	SlogP: 4.00007	Reactive groups: 1

Topological Properties
Globularity: 0.0192581	Sterimol/B1: 2.13951	Sterimol/B2: 3.53565	Sterimol/B3: 3.68161
Sterimol/B4: 5.26384	Sterimol/L: 19.5264

Surface and Volume Properties
Accessible surface: 566.799	Positive charged surface: 286.456	Negative charged surface: 280.343	Volume: 296.375
Hydrophobic surface: 460.722	Hydrophilic surface: 106.077

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.